4-trifluoro-3-methylbenzoyltrifluoroacetone

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-trifluoro-3-methylbenzoyltrifluoroacetone
• 英文别名: 4,4,4-Trifluoro-1-(4-fluoro-3-methylphenyl)butane-1,3-dione；4,4,4-trifluoro-1-(4-fluoro-3-methylphenyl)butane-1,3-dione
• 化学式: C₁₁H₈F₄O₂
• 分子量: 248.177
• InChiKey: AKGDGOMIWBNESK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-trifluoro-3-methylbenzoyltrifluoroacetone 、 哌啶 、 氯化镨 以 水 为溶剂， 生成
  参考文献：
  名称：

  氟化β-二酮及相关化合物的研究-Ⅲ：一些新的四溴化吡啶鎓稀土1、3-二酮酸酯的合成及其荧光和红外光谱研究

  摘要：

  已经制备和表征了33种新的四烷基稀土螯合物盐：哌啶鎓+ [（Ar-COCH-CO-R）4 ] -。已经检查了这些复合物中的18种在77°K固态下的荧光性质。已经在四ki化ates螯合物的荧光光谱和Eu 3+离子的可能位点对称性之间绘制了相关性。已经研究了18个配合物的ir，特别是参考了四配位体的结构考量。还讨论了Ar和R对拉伸频率和拉伸频率的影响。

  DOI：

  10.1016/0022-1902(73)80015-6
• 作为产物：
  描述：

  三氟乙酸乙酯 、 4-氟-3-甲基苯乙酮 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-trifluoro-3-methylbenzoyltrifluoroacetone
  参考文献：
  名称：

  Synthesis and SAR/3D-QSAR studies on the COX-2 inhibitory activity of 1,5-diarylpyrazoles to validate the modified pharmacophore

  摘要：

  Diverse analogs of 1,5-diarylpyrazoles having 3-hydroxymethyl-4-sulfamoyl (SO2NH2)/methyl sulfonyl (SO2Me)-pheny group at N-1 were synthesized and evaluated for their in vitro cyclooxygenase (COX-1/COX-2) inhibitory activity. The SAR study mainly involved the variations at positions C-3, C-5 and N-1 of the pyrazole ring. Several small hydrophobic groups at/around position-4 of C-5 phenyl, viz. 3,4-dimethylphenyl analog 9, 3-methyl-4-methylsulfanylphenyl analog 14 and 2,3-dihydrobenzo[b]thiophenyl analog 17, exhibited impressive COX-2 inhibitory potency. In general, the sulfonamide analogues with a CHF2 at C-3 were found to be more potent than those having a CF3 group. The three dimensional quantitative structure activity relationship comprising comparative molecular field analysis (3D-QSAR-CoMFA) afforded the models with high predictivity which further validated the acceptance of hydroxymethyl (CH2OH) group in the hydrophilic pocket of the COX-2 enzyme. (c) 2005 Elsevier SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2005.03.016

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Sc: MVol.D3, 5.1.14.3, page 190 - 192
  作者：

  DOI：——

  日期：——
• Synthesis and SAR/3D-QSAR studies on the COX-2 inhibitory activity of 1,5-diarylpyrazoles to validate the modified pharmacophore
  作者：Sunil K. Singh、V. Saibaba、K. Srinivasa Rao、P. Ganapati Reddy、Pankaj R. Daga、S. Abdul Rajjak、Parimal Misra、Y. Koteswar Rao

  DOI：10.1016/j.ejmech.2005.03.016

  日期：2005.10

  Diverse analogs of 1,5-diarylpyrazoles having 3-hydroxymethyl-4-sulfamoyl (SO2NH2)/methyl sulfonyl (SO2Me)-pheny group at N-1 were synthesized and evaluated for their in vitro cyclooxygenase (COX-1/COX-2) inhibitory activity. The SAR study mainly involved the variations at positions C-3, C-5 and N-1 of the pyrazole ring. Several small hydrophobic groups at/around position-4 of C-5 phenyl, viz. 3,4-dimethylphenyl analog 9, 3-methyl-4-methylsulfanylphenyl analog 14 and 2,3-dihydrobenzo[b]thiophenyl analog 17, exhibited impressive COX-2 inhibitory potency. In general, the sulfonamide analogues with a CHF2 at C-3 were found to be more potent than those having a CF3 group. The three dimensional quantitative structure activity relationship comprising comparative molecular field analysis (3D-QSAR-CoMFA) afforded the models with high predictivity which further validated the acceptance of hydroxymethyl (CH2OH) group in the hydrophilic pocket of the COX-2 enzyme. (c) 2005 Elsevier SAS. All rights reserved.
• Studies in fluorinated β-diketones and related compounds—III
  作者：Krishna C. Joshi、Vijai N. Pathak

  DOI：10.1016/0022-1902(73)80015-6

  日期：1973.9

  Thirty-three new tetrakis rare earth chelate salts of the type: Piperidinium+ [(Ar-COCH-CO-R)4]−, have been prepared and characterized. Eighteen of these complexes have been examined for their fluorescence properties in solid state at 77°K. Correlations have been drawn between the fluorescence spectra and the possible site symmetries of the Eu3+ ion in europium tetrakis chelates. The i.r. of eighteen

  已经制备和表征了33种新的四烷基稀土螯合物盐：哌啶鎓+ [（Ar-COCH-CO-R）4 ] -。已经检查了这些复合物中的18种在77°K固态下的荧光性质。已经在四ki化ates螯合物的荧光光谱和Eu 3+离子的可能位点对称性之间绘制了相关性。已经研究了18个配合物的ir，特别是参考了四配位体的结构考量。还讨论了Ar和R对拉伸频率和拉伸频率的影响。