2-(1-piperidinyl)-4,6-bis(trifluoromethyl)benzoic acid ethyl ester

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 2-(1-piperidinyl)-4,6-bis(trifluoromethyl)benzoic acid ethyl ester
• 英文别名: ethyl 2-piperidin-1-yl-4,6-bis(trifluoromethyl)benzoate
• 化学式: C₁₆H₁₇F₆NO₂
• 分子量: 369.307
• InChiKey: VBFQEWXZXFAQOL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.89
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  29.54
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-(1-piperidinyl)-4,6-bis(trifluoromethyl)benzoic acid ethyl ester 在 盐酸 作用下， 以 二氯甲烷 为溶剂， 生成 2-hydroxy-4,6-bis(trifluoromethyl)benzoic acid ethyl ester
  参考文献：
  名称：

  Synthesis of functionalized m-bistrifluoromethylbenzenes via cyclocondensation of 1,1,1,5,5,5-hexafluoroacetylacetone with enamines

  摘要：

  The reaction of 1,1,1,5,5,5-hexafluoroacetylacetone with push-pull enamines having a methyl group at the alpha-position was investigated. It was found that the reaction is sensitive both to the structure of enamines and to reaction conditions. As a result, a set of bistrifluoromethyldialkylanilines and ethyl bistrifluoromethylsalicylate was prepared. Plausible mechanisms and factors influencing the course of the reaction are discussed. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.01.075
• 作为产物：
  描述：

  六氟乙酰丙酮 、 ethyl β-(N-piperidino)crotonate 在 三甲基氯硅烷 、 三乙胺 作用下， 以 苯 为溶剂， 以71%的产率得到2-(1-piperidinyl)-4,6-bis(trifluoromethyl)benzoic acid ethyl ester
  参考文献：
  名称：

  Synthesis of functionalized m-bistrifluoromethylbenzenes via cyclocondensation of 1,1,1,5,5,5-hexafluoroacetylacetone with enamines

  摘要：

  The reaction of 1,1,1,5,5,5-hexafluoroacetylacetone with push-pull enamines having a methyl group at the alpha-position was investigated. It was found that the reaction is sensitive both to the structure of enamines and to reaction conditions. As a result, a set of bistrifluoromethyldialkylanilines and ethyl bistrifluoromethylsalicylate was prepared. Plausible mechanisms and factors influencing the course of the reaction are discussed. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.01.075