4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase编号: 99749
• 分子式: C15H9F6NO
• 平均质量: 333.2284792
• 单一同位素质量: 333.05883323
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H9F6NO/c16-14(17,18)10-6-4-9(5-7-10)13(23)22-12-3-1-2-11(8-12)15(19,20)21/h1-8H,(H,22,23)
• InChIKey: MITKUOWZEYLDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC传统名: 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
• 别名: 3',4-Bis(trifluoromethyl)benzanilide; N-[3-(Trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide 97%

登记号

• MDL号: MFCD00045099
• PubChem SID: 162085999
• PubChem CID: 2777732

理论计算性质

• Acid pKa: 11.359293
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.820827
• LogD (pH = 7.4): 4.820782
• Log P: 4.8208275
• 摩尔折射率: 73.5389 cm^3
• 极化性: 25.420235 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 141-142°C

安全信息

• 保存注意事项: Irritant