7-fluoro-3-(4-methoxyphenyl)-4-trifluoromethylisoquinoline

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 7-fluoro-3-(4-methoxyphenyl)-4-trifluoromethylisoquinoline
• 英文别名: 8-Fluoro-3-(4-methoxyphenyl)-4-(trifluoromethyl)isoquinoline
• 化学式: C₁₇H₁₁F₄NO
• 分子量: 321.274
• InChiKey: YKPBKZKYROQRQS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  22.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  、 1-甲氧基-4-(3,3,3-三氟丙-1-炔基)苯 在 四(三苯基膦)钯 sodium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 以78%的产率得到7-fluoro-3-(4-methoxyphenyl)-4-trifluoromethylisoquinoline
  参考文献：
  名称：

  Regioselective One-Step Synthesis of 4-Fluoroalkylated Isoquinolines via Carbopalladation Reaction of Fluorine-Containing Alkynes

  摘要：

  The palladium-catalyzed annulation reaction of fluoroalkylated alkynes with various 2-iodobenzylidenamines was investigated. In the presence of a catalytic amount of Pd-(PPh3)(4), the reaction took place smoothly to give the corresponding 4-fluoroalkylated isoquinoline in high yield as a single isomer. No other regioisomer was detected.

  DOI：

  10.1021/jo051700v

文献信息

• Regioselective One-Step Synthesis of 4-Fluoroalkylated Isoquinolines via Carbopalladation Reaction of Fluorine-Containing Alkynes
  作者：Tsutomu Konno、Jungha Chae、Tomotsugu Miyabe、Takashi Ishihara

  DOI：10.1021/jo051700v

  日期：2005.11.1

  The palladium-catalyzed annulation reaction of fluoroalkylated alkynes with various 2-iodobenzylidenamines was investigated. In the presence of a catalytic amount of Pd-(PPh3)(4), the reaction took place smoothly to give the corresponding 4-fluoroalkylated isoquinoline in high yield as a single isomer. No other regioisomer was detected.