2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 95141
• 分子式: C8H7F3N2O
• 平均质量: 204.1491896
• 单一同位素质量: 204.05104751
• SMILES: n1c(c(ccc1C(F)(F)F)C(=O)N)C
• Canonical SMILES: NC(=O)c1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O/c1-4-5(7(12)14)2-3-6(13-4)8(9,10)11/h2-3H,1H3,(H2,12,14)
• InChIKey: XCJKJHKVOIBAPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-Methyl-6-(trifluoromethyl)pyridine-3-carboxamide; 2-Methyl-6-(trifluoromethyl)nicotinamide

登记号

• MDL号: MFCD02091397
• PubChem SID: 162081791
• PubChem CID: 2775677

理论计算性质

• Acid pKa: 13.61622
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0012717
• LogD (pH = 7.4): 1.0012828
• Log P: 1.0012827
• 摩尔折射率: 43.1727 cm^3
• 极化性: 15.416045 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant