1-(1,1,1,3,3,3-hexafluoropropan-2-yl)pyrazole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)pyrazole
• 英文别名: 1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)pyrazole
• 化学式: C₆H₄F₆N₂
• 分子量: 218.102
• InChiKey: PJGLRRCBMHOFNA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  吡唑 、 2,2,4,4-四(三氟甲基)-1,3-二硫杂环丁烷 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)pyrazole
  参考文献：
  名称：

  Reaction of hexafluorothioacetone dimer with azoles. Practical synthesis of N-(hexafluoro-iso-propyl)azoles

  摘要：

  The reaction of azoles with 2,2,4,4-tetralds-(trifluoromethyl)-1,3-dithietane led to the unexpected formation of N-(hexafluoro-isopropyl)azoles and sulfur, providing access to a group of compounds bearing a (CF3)(2)CH-group at nitrogen. Imidazole, pyrazole, 1,2,3- and 1,2,4-triazoles and benzoderivatives of imidazole and triazole were found to undergo alkylation via reaction with 2,2,4,4-tetrakis-(trifluoromethyl)-1,3-dithietane, producing the corresponding derivatives in 54-83% yield. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2013.07.004

文献信息

• Reaction of hexafluorothioacetone dimer with azoles. Practical synthesis of N-(hexafluoro-iso-propyl)azoles
  作者：Viacheslav A. Petrov、Will Marshall

  DOI：10.1016/j.jfluchem.2013.07.004

  日期：2013.12

  The reaction of azoles with 2,2,4,4-tetralds-(trifluoromethyl)-1,3-dithietane led to the unexpected formation of N-(hexafluoro-isopropyl)azoles and sulfur, providing access to a group of compounds bearing a (CF3)(2)CH-group at nitrogen. Imidazole, pyrazole, 1,2,3- and 1,2,4-triazoles and benzoderivatives of imidazole and triazole were found to undergo alkylation via reaction with 2,2,4,4-tetrakis-(trifluoromethyl)-1,3-dithietane, producing the corresponding derivatives in 54-83% yield. (C) 2013 Elsevier B.V. All rights reserved.