3,4-二氟-5-硝基三氟甲苯 | 101646-01-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3,4-二氟-5-硝基三氟甲苯
• 英文名称: 1,2-difluoro-3-nitro-5-(trifluoromethyl)benzene
• 英文别名: 3,4-difluoro-5-nitrotrifluoromethylbenzene；3,4-Difluoro-5-nitrobenzotrifluoride
• CAS: 101646-01-9
• 化学式: C₇H₂F₅NO₂
• mdl: MFCD00236668
• 分子量: 227.09
• InChiKey: OADFVSQNTMBILE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S23
• 危险类别码：
  R20/21/22
• 海关编码：
  2904909090

反应信息

• 作为反应物：
  描述：

  3,4-二氟-5-硝基三氟甲苯 在 ammonium hydroxide 、 5%-palladium/activated carbon 、 氢气 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 生成 1,2-二氨基-3-氟-5-三氟甲基苯胺
  参考文献：
  名称：

  Discovery of novel S1P2 antagonists. Part 2: Improving the profile of a series of 1,3-bis(aryloxy)benzene derivatives

  摘要：

  Our initial lead compound 2 was modified to improve its metabolic stability. The resulting compound 5 showed excellent metabolic stability in rat and human liver microsomes. We subsequently designed and synthesized a hybrid compound of 5 and the 1,3-bis(aryloxy) benzene derivative 1, which was previously reported by our group to be an S1P(2) antagonist. This hybridization reaction gave compound 9, which showed improved S1P(2) antagonist activity and good metabolic stability. The subsequent introduction of a carboxylic acid moiety into 9 resulted in 14, which showed potent antagonist activity towards S1P(2) with a much smaller species difference between human S1P(2) and rat S1P(2). Compound 14 also showed good metabolic stability and an improved safety profile compared with compound 9. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.09.022
• 作为产物：
  描述：

  4-氯-3,5-二硝基三氟甲苯 在 吡啶 、 potassium fluoride 作用下， 以 N-甲基乙酰胺 、 甲苯 为溶剂， 生成 3,4-二氟-5-硝基三氟甲苯
  参考文献：
  名称：

  Pyrimidine

  摘要：

  一种具有杀虫活性的配方(I)的苯基取代的杂环化合物：##STR1##其中R.sup.1是可选择地取代的吡啶酮、硫代吡啶酮、嘧啶硫酮、嘧啶酮、吡唑、咪唑或三唑基团；R.sup.2是氢、卤素、卤代烷基、硝基或氰基；R.sup.3和R.sup.5分别选自氢、卤素、烷基或环烷基；R.sup.4是卤素、卤代烷基、卤代氧烷基或S(O).sub.nR.sup.6，其中R.sup.6是烷基、卤代烷基或环烷基，n为0、1或2。

  公开号：

  US05109004A1

文献信息

• [EN] 1,5,7-TRISUBSTITUTED BENZIMIDAZOLE DERIVATIVES AND THEIR USE FOR MODULATING THE GABAA RECEPTOR COMPLEX<br/>[FR] DERIVES DE BENZIMIDAZOLE 1,5,7-TRISUBSTITUTES ET LEUR UTILISATION POUR LA MODULATION DU COMPLEXE RECEPTEUR GABAA
  申请人：AKZO NOBEL NV

  公开号：WO2005040131A1

  公开（公告）日：2005-05-06

  This invention relates to novel 1, 5, 7-trisubstituted benzimidazole derivatives of formula (I), pharmaceutical compositions containing these compounds, and methods of treatment therewith. The compounds of the invention are useful in the treatment of central nervous system diseases and disorders, which are responsive to modulation of the GABAA receptor complex.

  本发明涉及新型1,5,7-三取代苯并咪唑衍生物，其化学式为(I)，包含这些化合物的药物组合物，以及使用这些化合物进行治疗的方法。发明中的化合物对于治疗对GABAA受体复合物调节有反应的中枢神经系统疾病和障碍具有用途。
• 3-chloro-4-fluoro-5-nitrobenzotrifluoride
  申请人：Occidental Chemical Corporation

  公开号：US04582948A1

  公开（公告）日：1986-04-15

  Chloro-aromatic compounds of the formula ##STR1## wherein R is CF.sub.3, OCF.sub.3, OC.sub.2 F.sub.5, CN, NCO, or COCl, m is 0, 1 or 2; n is 0, 1 or 2; q is 1 or 2; q+m+n is less than 6; and when q is 1, m is 2; are prepared by the vapor phase chloro-denitration reaction of a chlorinating agent with a nitro-aromatic compound of the formula ##STR2## where R, m, n and q are as defined above.

  公式为##STR1##的氯芳香化合物，其中R为CF.sub.3、OCF.sub.3、OC.sub.2 F.sub.5、CN、NCO或COCl，m为0、1或2；n为0、1或2；q为1或2；q+m+n小于6；当q为1时，m为2；通过氯化剂与##STR2##的硝基芳香化合物的蒸汽相氯去硝反应制备。
• Novel compounds
  申请人：Imperial Chemical Industries PLC

  公开号：US05077297A1

  公开（公告）日：1991-12-31

  Insecticidal compounds of formula (I) ##STR1## wherein R.sup.1 and R.sup.2 are independently selected from halogen or nitro; R.sup.3 and R.sup.4 are independently selected from hydrogen or halogen; R.sup.5 is hydrogen, halogen or cyano; and R.sup.6 is halogen or haloalkyl; provided that R.sup.1, R.sup.2, R.sup.3 and R.sup.4 are not all fluorine.

  式(I)的杀虫化合物如下：##STR1## 其中R.sup.1和R.sup.2独立选择自卤素或硝基；R.sup.3和R.sup.4独立选择自氢或卤素；R.sup.5为氢、卤素或氰基；R.sup.6为卤素或卤代烷基；但要求R.sup.1、R.sup.2、R.sup.3和R.sup.4不全为氟。
• Heat-shock protein binders
  申请人：Bruncko Milan

  公开号：US20070105862A1

  公开（公告）日：2007-05-10

  Compounds which bind to and inhibit the activity of HSP90, compositions containing the compounds and methods of treating diseases that are caused or exascerbated by overexpression of HSP90 are disclosed.

  本发明公开了结合并抑制HSP90活性的化合物、含有该化合物的组合物以及治疗由HSP90过度表达引起或加重的疾病的方法。
• 1,5,7-Trisubstituted benzimidazole derivatives and their use for modulating the gabaa receptor complex
  申请人：Hamilton Morton Niall

  公开号：US20070021482A1

  公开（公告）日：2007-01-25

  This invention relates to novel 1,5,7-trisubstituted benzimidazole derivatives, pharmaceutical compositions containing these compounds, and methods of treatment therewith. The compounds of the invention are useful in the treatment of central nervous system diseases and disorders, which are responsive to modulation of the GABA A receptor complex.

  本发明涉及新颖的1,5,7-三取代苯并咪唑衍生物、含有这些化合物的药物组合物以及使用这些化合物进行治疗的方法。该发明的化合物可用于治疗对GABAA受体复合物调节有反应的中枢神经系统疾病和障碍。