2-(5-((2-bromo-5-(trifluoromethyl)benzyl)oxy)-2-chlorophenyl)-2-isopropyl-3-methylbutanenitrile | 1274905-22-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(5-((2-bromo-5-(trifluoromethyl)benzyl)oxy)-2-chlorophenyl)-2-isopropyl-3-methylbutanenitrile
• 英文别名: 2-[5-[[2-Bromo-5-(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]-3-methyl-2-propan-2-ylbutanenitrile
• CAS: 1274905-22-4
• 化学式: C₂₂H₂₂BrClF₃NO
• 分子量: 488.775
• InChiKey: MMIUAKRLPLRIJL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.8
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-(5-((2-bromo-5-(trifluoromethyl)benzyl)oxy)-2-chlorophenyl)-2-isopropyl-3-methylbutanenitrile 在 palladium diacetate 、 potassium carbonate 、 P(Cyp)3*HBF4 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 8-isopropyl-9-methyl-3-(trifluoromethyl)-5,8,9,10-tetrahydrobenzo[c]cyclopenta[g]chromene-8-carbonitrile 、 8-isopropyl-9-methyl-3-(trifluoromethyl)-5,8,9,10-tetrahydrobenzo[c]cyclopenta[g]chromene-8-carbonitrile
  参考文献：
  名称：

  Synthesis of Polycyclic Molecules by Double C(sp²)−H/C(sp³)−H Arylations with a Single Palladium Catalyst

  摘要：

  Polycyclic molecules were obtained in good yields by double C(sp(2))-H/C(sp(3))-H arylations mediated by a single palladium/phosphine catalyst. Both double intermoleculadintramolecular and intramoleculadintramolecular C-C couplings were performed successfully, which indicates that this concept has a broad applicability for the rapid construction of molecular complexity.

  DOI：

  10.1021/ol200329e
• 作为产物：
  描述：

  2-Chlor-5-methoxy-benzylcyanid 在 三溴化硼 、 potassium carbonate 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 二氯甲烷 、 丙酮 为溶剂， 生成 2-(5-((2-bromo-5-(trifluoromethyl)benzyl)oxy)-2-chlorophenyl)-2-isopropyl-3-methylbutanenitrile
  参考文献：
  名称：

  Synthesis of Polycyclic Molecules by Double C(sp²)−H/C(sp³)−H Arylations with a Single Palladium Catalyst

  摘要：

  Polycyclic molecules were obtained in good yields by double C(sp(2))-H/C(sp(3))-H arylations mediated by a single palladium/phosphine catalyst. Both double intermoleculadintramolecular and intramoleculadintramolecular C-C couplings were performed successfully, which indicates that this concept has a broad applicability for the rapid construction of molecular complexity.

  DOI：

  10.1021/ol200329e

文献信息

• Synthesis of Polycyclic Molecules by Double C(sp²)−H/C(sp³)−H Arylations with a Single Palladium Catalyst
  作者：Cathleen Pierre、Olivier Baudoin

  DOI：10.1021/ol200329e

  日期：2011.4.1

  Polycyclic molecules were obtained in good yields by double C(sp(2))-H/C(sp(3))-H arylations mediated by a single palladium/phosphine catalyst. Both double intermoleculadintramolecular and intramoleculadintramolecular C-C couplings were performed successfully, which indicates that this concept has a broad applicability for the rapid construction of molecular complexity.