2,2,2-Trifluoro-acetamidine; compound with acetic acid | 421-26-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2,2,2-Trifluoro-acetamidine; compound with acetic acid
• 英文别名: acetic acid;2,2,2-trifluoroethanimidamide
• CAS: 421-26-1
• 化学式: C₂H₃F₃N₂*C₂H₄O₂
• 分子量: 172.107
• InChiKey: GMIBGBKOWSQBHX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.58
• 重原子数：
  11.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  87.17
• 氢给体数：
  3.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  2-bromo-6-[(3-fluoro-4-methoxybenzoyl)amino]-4-methoxyphenyl-3-fluoro-4-methoxybenzoate 、 2,2,2-Trifluoro-acetamidine; compound with acetic acid 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 生成 tert-butyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate
  参考文献：
  名称：

  Piperazine-based CCR5 antagonists as HIV-1 inhibitors. III: synthesis, antiviral and pharmacokinetic profiles of symmetrical heteroaryl carboxamides

  摘要：

  The unsymmetrical nicotinamide-N-oxide moiety in compound I was replaced with symmetrical isonicotinamides as well as 4,6-dimethyl pyrimidine-5-carboxamides. Compound 16 from the latter set reduced the number of rotamers, improved potency of inhibiting UIV entry, slightly diminished the affinity for the muscarine receptors and showed very good oral absorption. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00918-6
• 作为产物：
  描述：

  溶剂黄146 、 三氟乙脒 生成 2,2,2-Trifluoro-acetamidine; compound with acetic acid
  参考文献：
  名称：

  Reactions of Perfluoronitriles. I. Synthesis of Derivatives of Perfluoroamidines, N-Substituted Perfluoroamidines and Perfluorothioamides^1,2

  摘要：

  DOI：

  10.1021/ja01604a021

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: F: PerFHalOrg.7, 1, page 1 - 84
  作者：

  DOI：——

  日期：——
• Piperazine-based CCR5 antagonists as HIV-1 inhibitors. III: synthesis, antiviral and pharmacokinetic profiles of symmetrical heteroaryl carboxamides
  作者：Stuart W. McCombie、Jayaram R. Tagat、Susan F. Vice、Sue-Ing Lin、Ruo Steensma、Anandan Palani、Bernard R. Neustadt、Bahige M. Baroudy、Julie M. Strizki、Michael Endres、Kathleen Cox、Niya Dan、Chuan-Chu Chou

  DOI：10.1016/s0960-894x(02)00918-6

  日期：2003.2

  The unsymmetrical nicotinamide-N-oxide moiety in compound I was replaced with symmetrical isonicotinamides as well as 4,6-dimethyl pyrimidine-5-carboxamides. Compound 16 from the latter set reduced the number of rotamers, improved potency of inhibiting UIV entry, slightly diminished the affinity for the muscarine receptors and showed very good oral absorption. (C) 2002 Elsevier Science Ltd. All rights reserved.
• Reactions of Perfluoronitriles. I. Synthesis of Derivatives of Perfluoroamidines, N-Substituted Perfluoroamidines and Perfluorothioamides^1,2
  作者：William L. Reilly、Henry C. Brown

  DOI：10.1021/ja01604a021

  日期：1956.12