N-benzyl-1,3,4,5,7,8-hexafluoroisoquinolin-6-amine | 1463932-67-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: N-benzyl-1,3,4,5,7,8-hexafluoroisoquinolin-6-amine
• CAS: 1463932-67-3
• 化学式: C₁₆H₈F₆N₂
• 分子量: 342.243
• InChiKey: PPRGYXPQBPLIIK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  24.9
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  七氟异喹啉 、 苄胺 以 四氢呋喃 为溶剂， 反应 4.0h， 以45%的产率得到N-benzyl-3,4,5,6,7,8-hexafluoroisoquinolin-1-amine
  参考文献：
  名称：

  19F and 13C GIAO-NMR chemical shifts for the identification of perfluoro-quinoline and -isoquinoline derivatives

  摘要：

  Reaction of perfluoroquinoline 1 and perfluoroisoquinoline 2 with benzylamine gave mono- and diaminated quinoline and isoquinoline systems, respectively, depending upon the reaction conditions by selective SNAr processes. Optimised model geometries of the aminated derivatives at MP2/6-31G* were in very good agreement with available X-ray crystallographic data and were used to compute F-19 and C-13 GIAO-NMR shifts. Comparison with observed F-19 and C-13 NMR shifts give excellent correlations, indicating that F-19 and C-13 GIAO-NMR computations are powerful tools in structurally identifying polyfunctional, polycyclic perfluoroheteroaromatic compounds and aiding NMR resonance assignment. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2013.05.005