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

• ChemBase编号: 310014
• 分子式: C6H5F2NO2
• 平均质量: 161.1062064
• 单一同位素质量: 161.02883485
• SMILES: n1(c(C(=O)O)ccc1)C(F)F
• Canonical SMILES: OC(=O)c1cccn1C(F)F
• InChI: InChI=1S/C6H5F2NO2/c7-6(8)9-3-1-2-4(9)5(10)11/h1-3,6H,(H,10,11)
• InChIKey: HXSZUXJGFSJJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 1-(difluoromethyl)pyrrole-2-carboxylic acid
• 别名: 1-(difluoromethyl)-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): -0.15305135
• LogD (pH = 7.4): -1.5755297
• Log P: 1.7811483
• 摩尔折射率: 32.8561 cm^3
• 极化性: 11.993682 Å^3
• 极化表面积: 42.23 Å^2