N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-2-(2-chlorophenyl)acetamide

• ChemBase编号: 96058
• 分子式: C16H9Cl2F6NO
• 平均质量: 416.1451792
• 单一同位素质量: 414.99653859
• SMILES: N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(c1ccccc1Cl)Cl
• Canonical SMILES: O=C(C(c1ccccc1Cl)Cl)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H9Cl2F6NO/c17-12-4-2-1-3-11(12)13(18)14(26)25-10-6-8(15(19,20)21)5-9(7-10)16(22,23)24/h1-7,13H,(H,25,26)
• InChIKey: MZIMQOGLWFBAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-2-(2-chlorophenyl)acetamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-2-(2-chlorophenyl)acetamide
• 别名: N1-[3,5-di(trifluoromethyl)phenyl]-2-chloro-2-(2-chlorophenyl)acetamide

登记号

• MDL号: MFCD00124632
• PubChem SID: 162082707
• PubChem CID: 2780905

理论计算性质

• Acid pKa: 12.744326
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.044471
• LogD (pH = 7.4): 6.0444694
• Log P: 6.0444713
• 摩尔折射率: 86.7843 cm^3
• 极化性: 31.189941 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false