2-chloro-N-(2,6-dimethylphenyl)-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 96126
• 分子式: C15H12ClF3N2O
• 平均质量: 328.7167896
• 单一同位素质量: 328.05902535
• SMILES: N(c1c(cccc1C)C)C(=O)c1c(ccnc1Cl)C(F)(F)F
• Canonical SMILES: Cc1cccc(c1NC(=O)c1c(Cl)nccc1C(F)(F)F)C
• InChI: InChI=1S/C15H12ClF3N2O/c1-8-4-3-5-9(2)12(8)21-14(22)11-10(15(17,18)19)6-7-20-13(11)16/h3-7H,1-2H3,(H,21,22)
• InChIKey: FUHBZWCNNVOXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2,6-dimethylphenyl)-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-chloro-N-(2,6-dimethylphenyl)-4-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-chloro-N-(2,6-dimethylphenyl)-4-(trifluoromethyl)nicotinamide

登记号

• MDL号: MFCD02180609
• PubChem SID: 162082775
• PubChem CID: 2781002

理论计算性质

• Acid pKa: 10.935403
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5763693
• LogD (pH = 7.4): 4.576251
• Log P: 4.576371
• 摩尔折射率: 81.3568 cm^3
• 极化性: 28.685575 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true