4-Methyl-9-(o-trifluoroacetylaminophenyl)-5,8-diazadeca-3,8-dien-2-one | 140674-74-4

• 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: 4-Methyl-9-(o-trifluoroacetylaminophenyl)-5,8-diazadeca-3,8-dien-2-one
• CAS: 140674-74-4
• 化学式: C₁₇H₂₀F₃N₃O₂
• 分子量: 355.36
• InChiKey: HMLZFVKONZBVSE-HJXDIOJPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.08
• 重原子数：
  25.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  70.56
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  2'-trifluoroacetamidoacetophenone 、 4-[(2-aminoethyl)amino]-3-penten-2-one 以 二氯甲烷 为溶剂， 反应 1.0h， 以4.57 g的产率得到4-Methyl-9-(o-trifluoroacetylaminophenyl)-5,8-diazadeca-3,8-dien-2-one
  参考文献：
  名称：

  Nickel(II) complexes with unsymmetrical quadridentate Schiff bases having a pendant N-acyl substituent

  摘要：

  The condensation of N-acylated derivatives of o-aminocarbonyl aromatic compounds with the precursor 7-amino-4-methyl-5-azahept-3-en-2-one has been found to depend on the acidity of the amide proton and the nature of the substituent on the carbonyl carbon atom. Three new quadridentate Schiff-base ligands and their nickel(II) complexes having a pendant N-acetyl or N-trifluoroacetyl group have been obtained and characterized by spectroscopic techniques. A very unusual temperature-dependent proton NMR spectrum has been found for [4-methyl-9-(o-trifluoroacetylaminophenyl)-5,8-diazadeca-3,8-dien-2-onato(2-)] nickel(II) indicating a substantial energy barrier for enantiomer interconversion of the chiral complex molecule at moderate temperature. The crystal and molecular structure of this complex has been determined and shows that a fluorine-nickel interaction may be responsible for the inhibited enantiomer interconversion in N-trifluoroacetyl substituted nickel complexes. Crystallographic data: space group P2(1)/c, a = 9.057(2), b = 13.769(4), c = 14.664(4) angstrom, beta = 108.43(2)-degrees, final R = 0.0434.

  DOI：

  10.1039/dt9920000379