2-(4-butylamino-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol | 1307740-84-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-(4-butylamino-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• 英文别名: 2-(4-Butylamino-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol；2-[4-(butylamino)-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• CAS: 1307740-84-6
• 化学式: C₁₃H₁₄F₇NO
• 分子量: 333.249
• InChiKey: HCJGYSNFBZHHAJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  32.3
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  邻碘苯甲酰氯 、 2-(4-butylamino-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以87%的产率得到N-butyl-N-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-iodobenzamide
  参考文献：
  名称：

  Fused heterocyclic amido compounds as anti-hepatitis C virus agents

  摘要：

  We identified a fused heteroaromatic amido structure based on the phenanthridine skeleton as a superior scaffold for candidate drugs with potent anti-HCV activity. Among the compounds synthesized, a phenanthridine analogue with a 1,3-dioxolyl group (24) possessed the most potent anti-HCV activity (EC50 value: 50 nM), with acceptable cytotoxicity. The structural development and structure-activity relationships of these compounds are described. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.03.002
• 作为产物：
  描述：

  六氟丙酮 、 N-丁基-2-氟苯胺 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 10.0h， 以74%的产率得到2-(4-butylamino-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
  参考文献：
  名称：

  Fused heterocyclic amido compounds as anti-hepatitis C virus agents

  摘要：

  We identified a fused heteroaromatic amido structure based on the phenanthridine skeleton as a superior scaffold for candidate drugs with potent anti-HCV activity. Among the compounds synthesized, a phenanthridine analogue with a 1,3-dioxolyl group (24) possessed the most potent anti-HCV activity (EC50 value: 50 nM), with acceptable cytotoxicity. The structural development and structure-activity relationships of these compounds are described. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.03.002

文献信息

• Fused heterocyclic amido compounds as anti-hepatitis C virus agents
  作者：Hiroshi Aoyama、Kazuyuki Sugita、Masahiko Nakamura、Atsushi Aoyama、Mohammed T.A. Salim、Mika Okamoto、Masanori Baba、Yuichi Hashimoto

  DOI：10.1016/j.bmc.2011.03.002

  日期：2011.4

  We identified a fused heteroaromatic amido structure based on the phenanthridine skeleton as a superior scaffold for candidate drugs with potent anti-HCV activity. Among the compounds synthesized, a phenanthridine analogue with a 1,3-dioxolyl group (24) possessed the most potent anti-HCV activity (EC50 value: 50 nM), with acceptable cytotoxicity. The structural development and structure-activity relationships of these compounds are described. (C) 2011 Elsevier Ltd. All rights reserved.