2-chloro-N-(4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 95739
• 分子式: C12H6ClF4N3O
• 平均质量: 319.6421528
• 单一同位素质量: 319.01355239
• SMILES: n1c(c(cnc1Cl)C(=O)Nc1ccc(cc1)F)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1cnc(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C12H6ClF4N3O/c13-11-18-5-8(9(20-11)12(15,16)17)10(21)19-7-3-1-6(14)2-4-7/h1-5H,(H,19,21)
• InChIKey: VMPYLRWKKPLZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-chloro-N-(4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• 别名: N5-(4-fluorophenyl)-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide

登记号

• MDL号: MFCD00816501
• PubChem SID: 162082388
• PubChem CID: 2780317

理论计算性质

• Acid pKa: 10.147347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.456562
• LogD (pH = 7.4): 3.4558337
• Log P: 3.4565713
• 摩尔折射率: 69.5725 cm^3
• 极化性: 24.352472 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