6-chloro-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 96151
• 分子式: C15H10Cl3F3N2O
• 平均质量: 397.6069096
• 单一同位素质量: 395.98108065
• SMILES: n1cc(c(cc1Cl)C(F)(F)F)C(=O)NCc1c(cc(cc1C)Cl)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(F)(F)F)C(=O)NCc1c(C)cc(cc1Cl)Cl
• InChI: InChI=1S/C15H10Cl3F3N2O/c1-7-2-8(16)3-12(17)9(7)5-23-14(24)10-6-22-13(18)4-11(10)15(19,20)21/h2-4,6H,5H2,1H3,(H,23,24)
• InChIKey: FNOFQMGWVGPBIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 6-chloro-N-(2,4-dichloro-6-methylbenzyl)-4-(trifluoromethyl)nicotinamide

登记号

• MDL号: MFCD01566770
• PubChem SID: 162082800
• PubChem CID: 632358

理论计算性质

• Acid pKa: 12.908708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9779434
• LogD (pH = 7.4): 4.977943
• Log P: 4.977944
• 摩尔折射率: 88.9794 cm^3
• 极化性: 32.532925 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