3-(3-(trifluoromethyl)phenoxy)benzoic acid | 127389-09-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(3-(trifluoromethyl)phenoxy)benzoic acid
• 英文别名: 3-(3'-α,α,α-trifluoromethylphenoxy) benzoic acid；3-[3-(trifluoromethyl)phenoxy]benzoic acid；3-(3-trifluoromethylphenoxy)benzoate
• CAS: 127389-09-7
• 化学式: C₁₄H₉F₃O₃
• mdl: MFCD06203216
• 分子量: 282.219
• InChiKey: QQWGTGSIWXIDOA-UHFFFAOYSA-N

物化性质

• 沸点：
  370.8±42.0 °C(Predicted)
• 密度：
  1.369±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-(3-(trifluoromethyl)phenoxy)benzoic acid 在 甲醇 、 硫酸 、 potassium carbonate 、 肼 作用下， 以 乙醇 、 正己烷 、 N,N-二甲基甲酰胺 、 甲苯 、 乙腈 为溶剂， 反应 5.08h， 生成 1-{3-[(2-phenylethyl)(5-{3-[3-(trifluoromethyl)phenoxy]phenyl}(1,3,4-thiadiazol-2-yl))amino]phenyl}ethan-1-one
  参考文献：
  名称：

  [EN] INHIBITORS OF ANTHRAX LETHAL FACTOR
  [FR] INHIBITEURS DU FACTEUR LETAL DU CHARBON

  摘要：

  公开号：

  WO2005027856A3
• 作为产物：
  描述：

  3-[3-(三氟甲基)苯氧基]苯甲醛 在 Jones reagent 作用下， 以 丙酮 为溶剂， 以43%的产率得到3-(3-(trifluoromethyl)phenoxy)benzoic acid
  参考文献：
  名称：

  [EN] INHIBITORS OF ANTHRAX LETHAL FACTOR
  [FR] INHIBITEURS DU FACTEUR LETAL DU CHARBON

  摘要：

  公开号：

  WO2005027856A3

文献信息

• Arylamidoalkyl-N-hydroxyurea compounds having lipoxygenase inhibitory
  申请人：Abbott Laboratories

  公开号：US05514702A1

  公开（公告）日：1996-05-07

  The present invention provides certain (substituted carbocyclic aryl)amidoalkyl- and (substituted heterocyclic aryl)amidoalkyl-N-Hydroxy urea compounds which inhibit lipoxygenase enzyme activity and are thus useful in the treatment of allergic and inflammatory disease states.

  这项发明提供了一些抑制脂氧合酶酶活性的（取代的碳环芳基）氨基烷基-和（取代的杂环芳基）氨基烷基-N-羟基脲化合物，因此在治疗过敏和炎症性疾病状态中具有用处。
• [EN] NOVEL METHOXYBENZAMIDE COMPOUNDS FOR USE IN MCH RECEPTOR RELATED DISORDERS<br/>[FR] NOUVEAUX COMPOSES DE METHOXYBENZAMIDE DESTINES A ETRE UTILISES DANS LE TRAITEMENT DES TROUBLES LIES AU RECEPTEUR DE MCH
  申请人：7TM PHARMA AS

  公开号：WO2003087045A1

  公开（公告）日：2003-10-23

  Novel compounds of Formula (I) which modulate MCH activity are disclosed, in which A is a linker; Ar1 is an aryl or heteroaryl group; R1 is a lower alkoxy group; R2 is an R1 group or hydrogen, an OH or an NH2 group, Q together with the carbonyl forms an amide group, which is further substituted with an amine group; R5 is selected from hydrogen, halogen atoms, alkoxy groups, hydroxy, alkylamino groups, dialkylamino groups, hydroxylalkyl groups, carboxamido groups, acylamido groups, acyl groups, -CHO, nitrile, alkyl, alkenyl or alkynyl groups, -SCH3, partially or fully fluorinated alkyl, alkoxy or thioalkoxy groups such as -CH2CF3, -CF2CF3, -CF3, -OCF3, -SCF3; -SO2NH2, -SO2NHAlk, -SO2NAlk2, -SO2Alk; X is H, F, Cl, Br, I, -SCH3, -CF3, -OCF3, -SCF3, OCH3, or lower alkyl or alkenyl group; R8 is halogen atoms, alkyl, alkenyl or alkynyl groups, cycloalkyl groups, aryl groups, heteroaryl groups, heterocyclyl groups, alkylcycloalkyl groups, alkylaryl groups, alkylheterocyclyl groups, alkylheteroaryl groups, arylalkoxy groups, aryloxy groups, alkoxy groups, dialkylamino groups, -CONHAlk, -CONHAr, -CONAlk2, -NHCO-Alk, -NHCO-Ar, -CO-Alk, -CO-Ar, -SCH3, partially or fully fluorinated alkyl, alkoxy or thioalkoxy groups; or R8 is R6-Ar2-B-, in which B is a single bond or a connecting moiety; Ar2 is an Ar1 group; R6 is an R5 group; and which are useful in the treatment or prevention of e.g. obesity, depression, diabetes, bulimia etc.

  化合物的新颖化合物的公式（I），其调节MCH活性，其中A是连接剂；Ar1是芳基或杂芳基；R1是较低的烷氧基团；R2是R1基团或氢，OH或NH2基团，Q与羰基一起形成酰胺基团，该基团进一步被氨基团取代；R5从氢，卤素原子，烷氧基团，羟基，烷基氨基团，二烷基氨基团，羟基烷基基团，羧酰胺基团，酰胺基团，酰基，-CHO，腈，烷基，烯基或炔基团，-SCH3，部分或完全氟化的烷基，烷氧基或硫代烷氧基团，如-CH2CF3，-CF2CF3，-CF3，-OCF3，-SCF3；-SO2NH2，-SO2NHAlk，-SO2NAlk2，-SO2Alk；X是H，F，Cl，Br，I，-SCH3，-CF3，-OCF3，-SCF3，OCH3，或较低的烷基或烯基基团；R8是卤素原子，烷基，烯基或炔基团，环烷基团，芳基，杂芳基，杂环烷基团，烷基环烷基团，烷基芳基团，烷基杂环烷基团，烷基杂芳基团，芳基烷氧基团，芳氧基团，烷氧基团，二烷基氨基团，-CONHAlk，-CONHAr，-CONAlk2，-NHCO-Alk，-NHCO-Ar，-CO-Alk，-CO-Ar，-SCH3，部分或完全氟化的烷基，烷氧基或硫代烷氧基团；或R8是R6-Ar2-B-，其中B是单键或连接基；Ar2是Ar1基团；R6是R5基团；在治疗或预防肥胖，抑郁症，糖尿病，暴食症等方面是有用的。
• Small Molecule Analogs of the Nemo Binding Peptide
  申请人：THE SCRIPPS RESEARCH INSTITUTE

  公开号：US20180169078A1

  公开（公告）日：2018-06-21

  The invention is directed to a method of inhibiting, within a living cell, the interaction between NF-κB essential modulator (“NEMO”) with IκB kinase-β (IKK-β) at the NEMO binding domain (NBD), comprising exposing the cell to an effective amount or concentration of a compound of the invention, a NEMO-binding domain analog (NBDA). The invention is further directed to a method of treating a condition in a patient, wherein inhibiting the interaction between NF-κB essential modulator (“NEMO”) with IκB kinase-β (IKK-β) at the NEMO binding domain (NBD) is medically indicated, comprising administering to the patient an effective dose of a compound of the invention. Conditions that can be treated by a method of the invention includes muscular dystrophy, asthma, inflammatory bowel disease, multiple sclerosis, Parkinson's Disease, arthritis, diabetes, graft versus host disease, accelerated aging, heart ischemia, cancer, UV-induced skin damage, or an age-related pathology.

  该发明涉及一种抑制活细胞内NF-κB基本调节因子（“NEMO”）与IκB激酶-β（IKK-β）在NEMO结合结构域（NBD）上相互作用的方法，包括将细胞暴露于一种有效量或浓度的该发明化合物，即NEMO结合结构域类似物（NBDA）。该发明进一步涉及一种治疗患者病症的方法，其中在医学上指示抑制NF-κB基本调节因子（“NEMO”）与IκB激酶-β（IKK-β）在NEMO结合结构域（NBD）上的相互作用，包括向患者施用该发明化合物的有效剂量。该发明方法可治疗的病症包括肌肉萎缩症、哮喘、炎性肠病、多发性硬化症、帕金森病、关节炎、糖尿病、移植物抗宿主病、加速衰老、心脏缺血、癌症、紫外线诱导的皮肤损伤或与年龄相关的病理。
• Herbicidal acrylonitrile derivatives
  申请人：Shell Internationale Research Maatschappij B.V.

  公开号：US04988385A1

  公开（公告）日：1991-01-29

  Compounds of the general formula ##STR1## in which R.sup.1 and R.sup.2 each independently represents an alkyl group, Z represents a nitrogen atom or a group CH unsubstituted or substituted by a substituent X, m is 0 or an integer from 1 to 4, the or each Y represents a halogen atom, n is 0 or an integer from 1 to 5, and the or each X represents a halogen atom or a group selected from alkyl, haloalkyl, cyanoalkyl, alkenyl, alkynyl, alkoxy, alkenyloxy, alkynyloxy, alkylthio, alkenylthio, alkynylthio, cyano, nitro, alkylsulphonyl, alkylsulphinyl, and sulphonamido, have been found to have herbicidal activity.

  通式为##STR1##的化合物，其中R.sup.1和R.sup.2各自独立地代表一个烷基基团，Z代表一个氮原子或一个未取代或取代的取代基X的基团CH，m为0或1到4之间的整数，每个Y代表一个卤素原子，n为0或1到5之间的整数，每个X代表一个卤素原子或从烷基、卤代烷基、氰基烷基、烯基、炔基、烷氧基、烯氧基、炔氧基、硫代烷基、烯基硫代基、炔基硫代基、氰基、硝基、烷基磺酰基、烷基亚砜基和磺酰胺基中选择的基团，已发现具有除草活性。
• Novel methoxybenzamibe compounds for use in mch receptor related disorders
  申请人：Hogberg Thomas

  公开号：US20060235035A1

  公开（公告）日：2006-10-19

  Novel compounds of Formula (I) which modulate MCH activity are disclosed, in which A is a linker; Ar 1 is an aryl or heteroaryl group; R1 is a lower alkoxy group; R2 is an R1 group or hydrogen, an OH or an NH 2 group, Q together with the carbonyl forms an amide group, which is further substituted with an amine group; R5 is selected from hydrogen, halogen atoms, alkoxy groups, hydroxy, alkylamino groups, dialkylamino groups, hydroxylalkyl groups, carboxamido groups, acylamido groups, acyl groups, —CHO, nitrile, alkyl, alkenyl or alkynyl groups, —SCH 3 , partially or fully fluorinated alkyl, alkoxy or thioalkoxy groups such as —CH 2 CF 3 , —CF 2 CF 3 , —CF 3 , —OCF 3 , —SCF 3 ; —SO 2 NH 2 , —SO 2 NHAlk, —SO 2 NAlk 2 , —SO 2 Alk; X is H, F, Cl, Br, I, —SCH 3 , —CF 3 , —OCF 3 , —SCF 3 , OCH 3 , or lower alkyl or alkenyl group; R8 is halogen atoms, alkyl, alkenyl or alkynyl groups, cycloalkyl groups, aryl groups, heteroaryl groups, heterocyclyl groups, alkylcycloalkyl groups, alkylaryl groups, alkylheterocyclyl groups, alkylheteroaryl groups, arylalkoxy groups, aryloxy groups, alkoxy groups, dialkylamino groups, —CONHAlk, —CONHAr, —CONAlk 2 , —NHCO-Alk, —NHCO—Ar, —CO-Alk, —CO—Ar, —SCH 3 , partially or fully fluorinated alkyl, alkoxy or thioalkoxy groups; or R8 is R6-Ar 2 —B—, in which B is a single bond or a connecting moiety; Ar 2 is an Ar 1 group; R6 is an R5 group; and which are useful in the treatment or prevention of e.g. obesity, depression, diabetes, bulimia etc.

  本发明揭示了式（I）的新化合物，其调节MCH活性，其中A是连接剂；Ar1是芳基或杂环芳基基团；R1是较低的烷氧基团；R2是R1基团或氢、OH或NH2基团，Q与羰基一起形成酰胺基团，该酰胺基团进一步被取代为胺基团；R5选自氢、卤原子、烷氧基团、羟基、烷基氨基基团、二烷基氨基基团、羟基烷基基团、羧酰胺基团、酰胺基团、酰基、—CHO、腈、烷基、烯基或炔基基团、—SCH3、部分或完全氟化的烷基、烷氧基或硫代烷氧基团，如—CH2CF3、—CF2CF3、—CF3、—OCF3、—SCF3；—SO2NH2、—SO2NHAlk、—SO2NAlk2、—SO2Alk；X是H、F、Cl、Br、I、—SCH3、—CF3、—OCF3、—SCF3、OCH3或较低的烷基或烯基基团；R8是卤原子、烷基、烯基或炔基基团、环烷基基团、芳基基团、杂环芳基基团、烷基环烷基基团、烷基芳基基团、烷基杂环芳基基团、芳基烷氧基团、芳氧基团、烷氧基团、二烷基氨基基团、—CONHAlk、—CONHAr、—CONAlk2、—NHCO-Alk、—NHCO—Ar、—CO-Alk、—CO—Ar、—SCH3、部分或完全氟化的烷基、烷氧基或硫代烷氧基；或R8是R6-Ar2—B—，其中B是单键或连接基；Ar2是Ar1基团；R6是R5基团；并且这些化合物在治疗或预防肥胖症、抑郁症、糖尿病、贪食症等方面是有用的。