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

• ChemBase编号: 95737
• 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)Nc1ccccc1F)C(F)(F)F
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C12H6ClF4N3O/c13-11-18-5-6(9(20-11)12(15,16)17)10(21)19-8-4-2-1-3-7(8)14/h1-5H,(H,19,21)
• InChIKey: NZOYRONLNGXTHW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00816499
• PubChem SID: 162082386
• PubChem CID: 2780313

理论计算性质

• Acid pKa: 8.515344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4561732
• LogD (pH = 7.4): 3.4261425
• Log P: 3.4565713
• 摩尔折射率: 69.5725 cm^3
• 极化性: 24.353323 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