1-(difluoromethyl)-5-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 309982
• 分子式: C7H7F2NO2
• 平均质量: 175.1327864
• 单一同位素质量: 175.04448491
• SMILES: n1(c(ccc1C)C(=O)O)C(F)F
• Canonical SMILES: OC(=O)c1ccc(n1C(F)F)C
• InChI: InChI=1S/C7H7F2NO2/c1-4-2-3-5(6(11)12)10(4)7(8)9/h2-3,7H,1H3,(H,11,12)
• InChIKey: QZXIKIOBIKQPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-5-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 1-(difluoromethyl)-5-methylpyrrole-2-carboxylic acid
• 别名: 1-(difluoromethyl)-5-methyl-1H-pyrrole-2-carboxylic acid

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.07874588
• LogD (pH = 7.4): -1.3647076
• Log P: 1.9807096
• 摩尔折射率: 38.0058 cm^3
• 极化性: 13.703752 Å^3
• 极化表面积: 42.23 Å^2