6-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 400171
• 分子式: C14H10F4N2O
• 平均质量: 298.2356128
• 单一同位素质量: 298.07292583
• SMILES: C(c1cc(c2nc(C(=O)NC)ccc2)cc(c1)F)(F)(F)F
• Canonical SMILES: CNC(=O)c1cccc(n1)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F4N2O/c1-19-13(21)12-4-2-3-11(20-12)8-5-9(14(16,17)18)7-10(15)6-8/h2-7H,1H3,(H,19,21)
• InChIKey: CNGXTWYKTUHATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyridine-2-carboxamide
• 别名: 6-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.778589
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2693634
• LogD (pH = 7.4): 3.269366
• Log P: 3.2693663
• 摩尔折射率: 68.4585 cm^3
• 极化性: 25.8588 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.53
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3