2-trifluoromethyl-1-[(2'-cyanobiphenyl-4-yl)methyl]benzimidazole | 847235-55-6

• 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-trifluoromethyl-1-[(2'-cyanobiphenyl-4-yl)methyl]benzimidazole
• CAS: 847235-55-6
• 化学式: C₂₂H₁₄F₃N₃
• 分子量: 377.368
• InChiKey: YFLWIWUPVONWKQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.64
• 重原子数：
  28.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  41.61
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-trifluoromethyl-1-[(2'-cyanobiphenyl-4-yl)methyl]benzimidazole 在 sodium azide 、 三乙胺盐酸盐 作用下， 以 N-甲基吡咯烷酮 为溶剂， 反应 12.0h， 以30.3%的产率得到2-trifluoromethyl-1-[(2'-1H-tetrazol-5-yl-biphenyl-4-yl)methyl]benzimidazole
  参考文献：
  名称：

  Synthesis and crystal structure of 2-trifluoromethyl-1-[(2 -1H-tetrazole-5-yl-biphenyl-4-yl) methyl]benzimidazole

  摘要：

  The crystal structure of 2-trifluoromethyl-1-[(2'-1H-tetrazle-5-yl-biphenyl-4-yl) methyl]benzimidazole and a methylene chloride have been determined by X-ray crystallography. The compound crystallizes in the monoclinic space group, P2(1)/n with cell dimensions a = 10.931( 2) Angstrom, b = 12.31( 3) Angstrom, c = 17.901( 4) Angstrom, beta = 102.45( 3)degrees ,V = 2352.9( 8) Angstrom(3), D-calc = 1.427 g/cm(3), Z = 4,mu = 0.324 mm(-1), and F(000) = 1032, and its structure was refined to R-1 = 0.0663 and wR(2) = 0.1668 for 1910 observed reflections(I > 2sigma(I)). Intermolecular hydrogen bonds were identified between the N and H atoms of intermolecular benzimidazole group and tetrazole group.

  DOI：

  10.1023/b:jocc.0000044086.71468.e9
• 作为产物：
  描述：

  2-(三氟甲基)苯并咪唑 、 2-氰基-4'-溴甲基联苯 在 potassium tert-butylate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以71.5%的产率得到2-trifluoromethyl-1-[(2'-cyanobiphenyl-4-yl)methyl]benzimidazole
  参考文献：
  名称：

  Synthesis and crystal structure of 2-trifluoromethyl-1-[(2 -1H-tetrazole-5-yl-biphenyl-4-yl) methyl]benzimidazole

  摘要：

  The crystal structure of 2-trifluoromethyl-1-[(2'-1H-tetrazle-5-yl-biphenyl-4-yl) methyl]benzimidazole and a methylene chloride have been determined by X-ray crystallography. The compound crystallizes in the monoclinic space group, P2(1)/n with cell dimensions a = 10.931( 2) Angstrom, b = 12.31( 3) Angstrom, c = 17.901( 4) Angstrom, beta = 102.45( 3)degrees ,V = 2352.9( 8) Angstrom(3), D-calc = 1.427 g/cm(3), Z = 4,mu = 0.324 mm(-1), and F(000) = 1032, and its structure was refined to R-1 = 0.0663 and wR(2) = 0.1668 for 1910 observed reflections(I > 2sigma(I)). Intermolecular hydrogen bonds were identified between the N and H atoms of intermolecular benzimidazole group and tetrazole group.

  DOI：

  10.1023/b:jocc.0000044086.71468.e9