2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 96135
• 分子式: C14H8Cl3F3N2O
• 平均质量: 383.5803296
• 单一同位素质量: 381.96543059
• SMILES: N(C(=O)c1c(ccnc1Cl)C(F)(F)F)Cc1cccc(c1Cl)Cl
• Canonical SMILES: Clc1c(cccc1Cl)CNC(=O)c1c(Cl)nccc1C(F)(F)F
• InChI: InChI=1S/C14H8Cl3F3N2O/c15-9-3-1-2-7(11(9)16)6-22-13(23)10-8(14(18,19)20)4-5-21-12(10)17/h1-5H,6H2,(H,22,23)
• InChIKey: YTFHGYQQJXYMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-chloro-N-(2,3-dichlorobenzyl)-4-(trifluoromethyl)nicotinamide

登记号

• MDL号: MFCD02180620
• PubChem SID: 162082784
• PubChem CID: 2781018

理论计算性质

• Acid pKa: 11.811497
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4645214
• LogD (pH = 7.4): 4.4645076
• Log P: 4.4645224
• 摩尔折射率: 83.9382 cm^3
• 极化性: 30.840832 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true