2,2-dichloro-N-[2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)phenyl]acetamide

• ChemBase编号: 95594
• 分子式: C16H12Cl2F3NOS
• 平均质量: 394.2387896
• 单一同位素质量: 392.99687503
• SMILES: N(c1ccccc1SCc1cccc(c1)C(F)(F)F)C(=O)C(Cl)Cl
• Canonical SMILES: ClC(C(=O)Nc1ccccc1SCc1cccc(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C16H12Cl2F3NOS/c17-14(18)15(23)22-12-6-1-2-7-13(12)24-9-10-4-3-5-11(8-10)16(19,20)21/h1-8,14H,9H2,(H,22,23)
• InChIKey: NNNNPRXDVNLTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dichloro-N-[2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)phenyl]acetamide
• IUPAC传统名: 2,2-dichloro-N-[2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)phenyl]acetamide
• 别名: N1-(2-{[3-(trifluoromethyl)benzyl]thio}phenyl)-2,2-dichloroacetamide

登记号

• MDL号: MFCD00119914
• PubChem SID: 162082243
• PubChem CID: 594364

理论计算性质

• Acid pKa: 11.925639
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.619245
• LogD (pH = 7.4): 5.619233
• Log P: 5.619245
• 摩尔折射率: 94.2912 cm^3
• 极化性: 34.522694 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false