1,1,1-三氟-2-甲基丁烷-2-醇 | 507-54-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1,1,1-三氟-2-甲基丁烷-2-醇
• 英文名称: 1,1,1-trifluoro-2-methylbutan-2-ol
• 英文别名: 1,1,1-trifluoro-2-methyl-butan-2-ol；1,1,1-Trifluor-2-methyl-butan-2-ol
• CAS: 507-54-0
• 化学式: C₅H₉F₃O
• mdl: MFCD16067935
• 分子量: 142.121
• InChiKey: YRFSGDURTMDVSJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,1,1-三氟-2-甲基丁烷-2-醇 生成 acetic acid-(1-methyl-1-trifluoromethyl-propyl ester)
  参考文献：
  名称：

  Trifluoromethylated Butadienes

  摘要：

  DOI：

  10.1021/ja01649a044
• 作为产物：
  描述：

  ethyl magnesium iodide 、 1,1,1-三氟丙酮 在 乙醚 作用下， 生成 1,1,1-三氟-2-甲基丁烷-2-醇
  参考文献：
  名称：

  Alcohols and Olefins Containing the Pentafluoroethyl Group¹

  摘要：

  DOI：

  10.1021/ja01126a008

文献信息

• [EN] 2-ACYLAMIDOMETHYL AND SULFONYLAMIDOMETHYL BENZOXAZINE CARBAMATES FOR INHIBITION OF RORgamma ACTIVITY AND THE TREATMENT OF DISEASE<br/>[FR] BENZOXAZINE CARBAMATES DE 2-ACYLAMIDOMÉTHYLE ET DE SULFONYLAMIDOMÉTHYLE POUR L'INHIBITION DE L'ACTIVITÉ DU RORGAMMA ET LE TRAITEMENT D'UNE MALADIE
  申请人：MERCK SHARP & DOHME

  公开号：WO2015095788A1

  公开（公告）日：2015-06-25

  The invention provides certain benzoxazine compounds of the Formula (I) or pharmaceutically acceptable salts thereof, wherein R1, R2, Ra, Rb, Rc, Rd, Rg, and Cy are as defined herein. The invention also provides pharmaceutical compositions comprising such compounds of the Formula (I) or pharmaceutically acceptable salts thereof, and methods of using the compounds of the Formula (I) or pharmaceutically acceptable salts thereof or pharmaceutical compositions comprising the same for treating diseases or conditions mediated by RORgammaT.

  该发明提供了Formula (I)的某些苯并噁嗪化合物或其药用盐，其中R1、R2、Ra、Rb、Rc、Rd、Rg和Cy如本文所定义。该发明还提供了包括Formula (I)的这些化合物或其药用盐的药物组合物，以及使用Formula (I)的这些化合物或其药用盐或包含相同的药物组合物治疗由RORgammaT介导的疾病或症状的方法。
• Trifluoromethylation of carbonyl compounds with sodium trifluoroacetate
  作者：Ying Chang、Chun Cai

  DOI：10.1016/j.jfluchem.2005.04.012

  日期：2005.6

  In the presence of copper(I) iodide as catalyst, a variety of carbonyl compounds, such as aldehydes, ketones and acid anhydrous, could be trifluoromethylated with sodium trifluoroacetate to give the corresponding alcohols in moderate to high yields, and a possible mechanism was proposed to explain the roles of catalyst and solvent in the reaction system.

  在碘化亚铜（I）催化剂的存在下，可以用三氟乙酸钠将各种羰基化合物（如醛，酮和无水酸）进行三氟甲基化，以中等至高收率得到相应的醇，并提出了可能的机理解释催化剂和溶剂在反应体系中的作用。
• Certain cyclopropyl dicarboxylates having pesticidal and insecticidal
  申请人：Roussel Uclaf

  公开号：US04732903A1

  公开（公告）日：1988-03-22

  Novel isomers and mixtures thereof of cyclopropane carboxylic acid derivatives with a 3-unsaturated side chain of the formula ##STR1## wherein A' is selected from the group consisting of wherein B is selected from the group consisting of --CH.sub.2 --, ##STR2## --O-- and --S--, R.sub.4 is selected from the group consisting of hydrogen, --CH.sub.3,--C.tbd.N--CONH.sub.2, --CSNH.sub.2 and --C.tbd.CH, n is an integer from 0, 1 or 2 and R.sub.5 is selected from the group consisting of halogen and --CH.sub.3 ##STR3## wherein R.sub.13 is selected from the group consisting of hydrogen and ##STR4## wherein R.sub.13 has the above definition and the benzoyl is in the 3- or 4-position, ##STR5## wherein R.sub.14 is selected from the group consisting of hydrogen, methyl, ethynyl and --CN and R.sub.15 and R.sub.16 are individually selected from the group consisting of hydrogen, bromine and fluorine and ##STR6## wherein R.sub.14 has the above definition, p is 0, 1 or 2, each R.sub.17 is selected from the group consisting of alkyl of 1 to 4 carbon atoms, alkoxy of 1 to 4 carbon atoms, alkylthio of 1 to 4 carbon atoms, alkylsulfonyl of 1 to 4 carbon atoms, --CF.sub.3, 3,4-methylenedioxy, chlorine, bromine and fluorine B' is selected from the group consisting of --O-- and --S-- and R is selected from the group consisting of alkyl of 1 to 18 carbon atoms substituted with one or more, optionally different functional groups, aryl of 6 to 14 carbon atoms optionally substituted with one or more optionally different functional groups, the double bond having Z or E geometry having insecticidal and nematocidal activity as well as plant and animal acaricidal activity and their preparation.

  环丙烷羧酸衍生物的新异构体和混合物，其具有式（I）的3-不饱和侧链，其中A'选择自下列组中的一种：其中B选择自下列组中的一种：--CH.sub.2 --，##STR2## --O--和--S--，R.sub.4选择自下列组中的一种：氢，--CH.sub.3，--C.tbd.N--CONH.sub.2，--CSNH.sub.2和--C.tbd.CH，n为0、1或2的整数，R.sub.5选择自下列组中的一种：卤素和--CH.sub.3 ##STR3##其中R.sub.13选择自下列组中的一种：氢和##STR4##其中R.sub.13具有上述定义，苯甲酰在3-或4-位，##STR5##其中R.sub.14选择自下列组中的一种：氢，甲基，乙炔基和--CN，R.sub.15和R.sub.16分别选择自下列组中的一种：氢、溴和氟，以及##STR6##其中R.sub.14具有上述定义，p为0、1或2，每个R.sub.17选择自下列组中的一种：1至4个碳原子的烷基，1至4个碳原子的烷氧基，1至4个碳原子的烷硫基，1至4个碳原子的烷基磺酰基，--CF.sub.3，3,4-亚甲二氧基，氯，溴和氟，B'选择自下列组中的一种：--O--和--S--，R选择自下列组中的一种：带有一个或多个、可选择不同的官能团的1至18个碳原子的烷基，6至14个碳原子的芳基，可选择不同的官能团进行取代，双键具有Z或E几何构型，具有杀虫、杀线虫活性以及植物和动物螨虫活性，以及它们的制备。
• Insecticidal cyclopropane carboxylic acid derivatives with
  申请人：Roussel Uclaf

  公开号：US04542142A1

  公开（公告）日：1985-09-17

  Novel isomers and mixtures thereof of cyclopropane carboxylic acid derivatives with a 3-unsaturated side chain of the formula ##STR1## The double bond having Z or E geometry and having insecticidal and nematocidal activity as well as plant and animal acaricidal activity.

  环丙烷羧酸衍生物的新异构体和混合物，其侧链为式子##STR1##的3-不饱和链，双键具有Z或E几何结构，具有杀虫和杀线虫活性，以及植物和动物的螨虫活性。
• Certain cyclopropanedicarboxylates with an unsaturated side chain having
  申请人：Roussel Uclaf

  公开号：US04883806A1

  公开（公告）日：1989-11-28

  Novel isomers and mixtures thereof of cyclopropane carboxylic acid derivatives with a 3-unsaturated side chain of the formula ##STR1## wherein A' is selected from the group consisting of (1) alkyl of 1 to 18 carbon atoms, (2) benzyl optionally substituted with at least one member of the group consisting of alkyl of 1 to 4 carbon atoms, alkenyl of 2 to 6 carbon atoms, alkenyloxy of 2 to 6 carbon atoms, alkadienyl of 4 to 8 carbon atoms, methylenedioxy or halogen, ##STR2## wherein R.sub.1 is selected from the group consisting of hydrogen and methyl and R.sub.2 is selected from the group consisting of --CH.sub.2 --C.tbd.CH and monocyclic aryl, ##STR3## wherein a is selected from the group consisting of hydrogen and methyl and R.sub.3 is an aliphatic group of 2 to 6 carbon atoms containing at least one carbon-carbon unsaturation ##STR4## wherein a and and R.sub.3 have the above definition and R.sub.1 ' and R.sub.2 ' are individually selected from the group consisting of hydrogen, halogen, alkyl of 1 to 6 carbon atoms, aryl of 6 to 10 carbon atoms, cyano and alkoxy carbonyl of 2 to 5 carbon atoms, (6) ##STR5## wherein B is selected from the group consisting of ##STR6## --O-- and --S--, R.sub.4 is selected from the group consisting of hydrogen, --CH.sub.3, --C.tbd.N--CONH.sub.2, --CSNH.sub.2 and --C.tbd.CH, n is an integer form 0, 1 or 2 and R.sub.5 is selected from the group consisting of halogen and --CH.sub.3 ##STR7## wherein R.sub.6, R.sub.7 , R.sub.8 and R.sub.9 are selected from the group consisting of hydrogen, chlorine and methyl and S/I symbolizes an aromatic ring or dihydro or tetrahydro ring, ##STR8## wherein R.sub.10 is selected from the group consisting of hydrogen and --CN, R.sub.12 is selected from the group consisting of --CH.sub.2 -- and --O-- and R.sub.11 is selected from the group consisting of thiazolyl and thiadiazolyl with the bond the bond to ##STR9## being in anyone of the positions, R.sub.12 being bonded to R.sub.11 by the carbon atom included between a sulfur atom and a nitrogen atom, ##STR10## wherein R.sub.13 is selected from the group consisting of hydrogen and --CN ##STR11## wherein R.sub.13 has the above definition and the benzoyl is in the 3- or 4-position; ##STR12## wherein R.sub.14 is; selected from the group consisting of hydrogen, methyl, ethynyl and --CN and R.sub.15 and R.sub.16 are individually selected from the group consisting of hydrogen, bromine and fluorine and ##STR13## wherein R.sub.14 has the above definition, p is 0, 1 or 2, each R.sub.17 is selected from the group consisting of alkyl of 1 to 4 carbon atoms, alkoxy of 1 to 4 carbon atoms, alkylthio of 1 to 4 carbon atoms, alkylsulfonyl of 1 to 4 carbon atoms, --CF.sub.3 3,4-methylenedioxy, chlorine, bromine and fluorine, B is selected from the group consisting of --O-- and --S-- and R is selected from the group consisting of alkyl of 1 to 18 carbon atoms substituted with one or more, optionally different functional groups, aryl of 6 to 14 carbon atoms optionally substituted with one or more optionally different functional groups, the double bond having Z or E geometry having insecticidal and nematocidal activity as well as plant and animal acaricidal activity and their preparation.

  环丙烷羧酸衍生物的新异构体和混合物，其具有式子##STR1##中的3-不饱和侧链，其中A'从以下组中选择：(1)1到18个碳原子的烷基，(2)苄基，可选择性地被1到4个碳原子的烷基，2到6个碳原子的烯基，2到6个碳原子的烯氧基，4到8个碳原子的烯二烯基，亚甲二氧基或卤素取代，##STR2##其中R.sub.1从氢和甲基的组中选择，R.sub.2从--CH.sub.2--C.tbd.CH和单环芳基的组中选择，##STR3##其中a从氢和甲基的组中选择，R.sub.3是一个含有至少一个碳-碳不饱和度的2到6个碳原子的脂肪基，##STR4##其中a和R.sub.3具有上述定义，R.sub.1'和R.sub.2'分别从氢，卤素，1到6个碳原子的烷基，6到10个碳原子的芳基，氰基和2到5个碳原子的烷氧基卡宾酰的组中选择，(6)##STR5##其中B从以下组中选择：##STR6##--O--和--S--，R.sub.4从氢，--CH.sub.3，--C.tbd.N--CONH.sub.2，--CSNH.sub.2和--C.tbd.CH的组中选择，n是0、1或2的整数，R.sub.5从卤素和--CH.sub.3的组中选择，##STR7##其中R.sub.6，R.sub.7，R.sub.8和R.sub.9从氢，氯和甲基的组中选择，S/I表示芳环或二氢或四氢环，##STR8##其中R.sub.10从氢和--CN的组中选择，R.sub.12从--CH.sub.2--和--O--的组中选择，R.sub.11从噻唑基和噻二唑基的组中选择，键与##STR9##中的任何一个位置相连，R.sub.12通过硫原子和氮原子之间包括的碳原子与R.sub.11相连，##STR10##其中R.sub.13从氢和--CN的组中选择，##STR11##其中R.sub.13具有上述定义，并且苯甲酰在3-或4-位置上；##STR12##其中R.sub.14从氢，甲基，乙炔基和--CN的组中选择，R.sub.15和R.sub.16分别从氢，溴和氟的组中选择，##STR13##其中R.sub.14具有上述定义，p为0、1或2，每个R.sub.17从1到4个碳原子的烷基，1到4个碳原子的烷氧基，1到4个碳原子的烷硫基，1到4个碳原子的烷基磺酰基，--CF.sub.3，3,4-亚甲二氧基，氯，溴和氟的组中选择，B从--O--和--S--的组中选择，R从1到18个碳原子的烷基中选择，被一个或多个，可选不同的官能团置换，6到14个碳原子的芳基，可选不同的官能团置换，双键具有映构体Z或E几何构型，具有杀虫和杀线虫活性以及植物和动物螨虫活性，以及它们的制备。