2-(1-adamantyl)-4,4,4-trifluoro-1-[4-(1H-pyrrol-1-yl)phenyl]butane-1,3-dione | 448190-10-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(1-adamantyl)-4,4,4-trifluoro-1-[4-(1H-pyrrol-1-yl)phenyl]butane-1,3-dione
• 英文别名: 2-Adamantan-1-yl-4,4,4-trifluoro-1-(4-pyrrol-1-yl-phenyl)-butane-1,3-dione；2-(1-adamantyl)-4,4,4-trifluoro-1-(4-pyrrol-1-ylphenyl)butane-1,3-dione
• CAS: 448190-10-1
• 化学式: C₂₄H₂₄F₃NO₂
• 分子量: 415.455
• InChiKey: RBLRFWJHRWQNQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  39.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-(1-adamantyl)-4,4,4-trifluoro-1-[4-(1H-pyrrol-1-yl)phenyl]butane-1,3-dione 在 肼 作用下， 以 乙醇 为溶剂， 反应 6.0h， 以88%的产率得到4-(1-adamantyl)-5-[4-(1H-pyrrol-1-yl)phenyl]-3-trifluoromethyl-1H-pyrazole
  参考文献：
  名称：

  Synthesis of 4-(1-adamantyl)-3-polyfluoromethyl-1H-pyrazoles

  摘要：

  4-(1-Adamantyl)-3-polyfluoromethylpyrazoles were synthesized for the first time in high yields by condensation of fluorinated 2-(1-adamantyl)-1,3-diketones with hydrazine hydrate.

  DOI：

  10.1134/s1070428010080117
• 作为产物：
  描述：

  4,4,4-trifluoro-1-[4-(1H-pyrrol-1-yl)phenyl]butane-1,3-dione 、 1,3-脱氢金刚烷 以 乙醚 为溶剂， 反应 2.0h， 以95%的产率得到2-(1-adamantyl)-4,4,4-trifluoro-1-[4-(1H-pyrrol-1-yl)phenyl]butane-1,3-dione
  参考文献：
  名称：

  Adamantyl-containing fluorinated 1,3-diketones

  摘要：

  A convenient one-step procedure has been developed for the synthesis of fluorine-containing 2-(adamant-1-yl)-1,3-diketones by reaction of fluorinated 1,3-diketones with 1,3-dehydroadamantane. The products can be used as starting Compounds for the preparation of new fluorinated adamantyl-containing heterocyclic compounds.

  DOI：

  10.1134/s1070428008080083

文献信息

• Adamantyl-containing fluorinated 1,3-diketones
  作者：G. M. Butov、V. M. Mokhov、G. Yu. Parshin、R. U. Kunaev、S. A. Shevelev、I. L. Dalinger、I. A. Vatsadze

  DOI：10.1134/s1070428008080083

  日期：2008.8

  A convenient one-step procedure has been developed for the synthesis of fluorine-containing 2-(adamant-1-yl)-1,3-diketones by reaction of fluorinated 1,3-diketones with 1,3-dehydroadamantane. The products can be used as starting Compounds for the preparation of new fluorinated adamantyl-containing heterocyclic compounds.
• Synthesis of 4-(1-adamantyl)-3-polyfluoromethyl-1H-pyrazoles
  作者：G. M. Butov、V. M. Mokhov、G. Yu. Parshin、S. A. Shevelev、I. L. Dalinger、I. A. Vatsadze、T. K. Shkineva

  DOI：10.1134/s1070428010080117

  日期：2010.8

  4-(1-Adamantyl)-3-polyfluoromethylpyrazoles were synthesized for the first time in high yields by condensation of fluorinated 2-(1-adamantyl)-1,3-diketones with hydrazine hydrate.