2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 95764
• 分子式: C13H8ClF4N3O
• 平均质量: 333.6687328
• 单一同位素质量: 333.02920245
• SMILES: n1c(ncc(c1C(F)(F)F)C(=O)Nc1ccc(cc1C)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)C)NC(=O)c1cnc(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C13H8ClF4N3O/c1-6-4-7(15)2-3-9(6)20-11(22)8-5-19-12(14)21-10(8)13(16,17)18/h2-5H,1H3,(H,20,22)
• InChIKey: HOUVROVIYDHMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• 别名: 2-Chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

登记号

• MDL号: MFCD01570135
• PubChem SID: 162082413
• PubChem CID: 2780354

理论计算性质

• Acid pKa: 10.2592125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9699855
• LogD (pH = 7.4): 3.9694226
• Log P: 3.9699926
• 摩尔折射率: 74.6137 cm^3
• 极化性: 26.071016 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true