2-chloro-N-[3-(2-chloroacetamido)-5-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 95655
• 分子式: C11H9Cl2F3N2O2
• 平均质量: 329.1025696
• 单一同位素质量: 327.99931756
• SMILES: N(c1cc(cc(c1)NC(=O)CCl)C(F)(F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(NC(=O)CCl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9Cl2F3N2O2/c12-4-9(19)17-7-1-6(11(14,15)16)2-8(3-7)18-10(20)5-13/h1-3H,4-5H2,(H,17,19)(H,18,20)
• InChIKey: VISHKUDGGIBHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[3-(2-chloroacetamido)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-chloro-N-[3-(2-chloroacetamido)-5-(trifluoromethyl)phenyl]acetamide
• 别名: 2-chloro-N-[3-[(2-chloroacetyl)amino]-5-(trifluoromethyl)phenyl]acetamide

登记号

• MDL号: MFCD01569992
• PubChem SID: 162082304
• PubChem CID: 2780189

理论计算性质

• Acid pKa: 12.726595
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4012027
• LogD (pH = 7.4): 2.4012008
• Log P: 2.4012027
• 摩尔折射率: 71.2641 cm^3
• 极化性: 25.287703 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true