1-(4-fluorophenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-4-one | 1161924-90-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(4-fluorophenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-4-one
• CAS: 1161924-90-8
• 化学式: C₁₄H₁₀F₄N₂O
• 分子量: 298.24
• InChiKey: QXUFDOKJFAYLRX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-trifluoroacetylcyclohexane-1,3-dione 、 4-氟苯肼盐酸盐 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 8.0h， 以75%的产率得到1-(4-fluorophenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-4-one
  参考文献：
  名称：

  Synthesis and spectroscopic investigation of the new polyfluoroalkyl-containing indazolones

  摘要：

  Reaction of 2-perfluoroacylcycloalkane-1,3-diones and their enol methyl esters with N,N-dinucleophiles such as 4-fluorophenylhydrazine hydrochloride and pentafluorophenylhydrazine results in formation of polyfluoroalkyl-containing 1-aryl-3-polyfluoroalkyl-6,7-dihydro-1H-indazol-4(5)H-ones and 2-aryl-3-polyfluoroalkyl-6,7-dihydro-2H-indazol-4(5)H-ones respectively. Structure of compounds obtained was proved with IR, H-1, H-13, F-19, N-15 NMR, and mass-spectrometric methods.

  DOI：

  10.1134/s1070363208100241

文献信息

• Synthesis and spectroscopic investigation of the new polyfluoroalkyl-containing indazolones
  作者：T. S. Khlebnikova、V. G. Isakova、A. V. Baranovskii、F. A. Lakhvich

  DOI：10.1134/s1070363208100241

  日期：2008.10

  Reaction of 2-perfluoroacylcycloalkane-1,3-diones and their enol methyl esters with N,N-dinucleophiles such as 4-fluorophenylhydrazine hydrochloride and pentafluorophenylhydrazine results in formation of polyfluoroalkyl-containing 1-aryl-3-polyfluoroalkyl-6,7-dihydro-1H-indazol-4(5)H-ones and 2-aryl-3-polyfluoroalkyl-6,7-dihydro-2H-indazol-4(5)H-ones respectively. Structure of compounds obtained was proved with IR, H-1, H-13, F-19, N-15 NMR, and mass-spectrometric methods.