5-bromo-4'-fluoro-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one | 1312794-15-2

• 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: 5-bromo-4'-fluoro-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one
• CAS: 1312794-15-2
• 化学式: C₁₂H₁₀BrFO
• 分子量: 269.113
• InChiKey: CUNYRYMLGRQTBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.55
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  5-bromo-4'-fluoro-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one 、 4-乙基苯乙炔 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 sodium azide 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 5-(5-(4-ethylphenyl)-1H-1,2,3-triazol-4-yl)-4'-fluoro-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one
  参考文献：
  名称：

  Design, Synthesis, and Diversification of 3,5-Substituted Enone Library

  摘要：

  This paper describes the synthesis of a 300 member library of 3,5-substituted enones. The synthesis starts with 6 different bromoenones that are accessed from the corresponding 1,3 diones. These bromides are then diversified by Suzuki coupling with a variety of aromatic and vinyl boronic acids. Additionally a small series of triazoles was synthesized by a Sonogashira coupling reaction dipolar cycloacklition sequence. The library was analyzed by principal component analysis to examine its diversity.

  DOI：

  10.1021/co200070m
• 作为产物：
  描述：

  5-(4-氟苯基)环己烷-1,3-二酮 在 溴 、 三乙胺 、 三苯基膦 作用下， 以 苯 为溶剂， 以56%的产率得到5-bromo-4'-fluoro-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one
  参考文献：
  名称：

  Design, Synthesis, and Diversification of 3,5-Substituted Enone Library

  摘要：

  This paper describes the synthesis of a 300 member library of 3,5-substituted enones. The synthesis starts with 6 different bromoenones that are accessed from the corresponding 1,3 diones. These bromides are then diversified by Suzuki coupling with a variety of aromatic and vinyl boronic acids. Additionally a small series of triazoles was synthesized by a Sonogashira coupling reaction dipolar cycloacklition sequence. The library was analyzed by principal component analysis to examine its diversity.

  DOI：

  10.1021/co200070m