1-(difluoromethyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 309999
• 分子式: C6H4F2N2
• 平均质量: 142.1061664
• 单一同位素质量: 142.03425458
• SMILES: n1(c(C#N)ccc1)C(F)F
• Canonical SMILES: N#Cc1cccn1C(F)F
• InChI: InChI=1S/C6H4F2N2/c7-6(8)10-3-1-2-5(10)4-9/h1-3,6H
• InChIKey: AHAODOYDGQCJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-(difluoromethyl)pyrrole-2-carbonitrile
• 别名: 1-(difluoromethyl)-1H-pyrrole-2-carbonitrile

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9796616
• LogD (pH = 7.4): 1.9796616
• Log P: 1.9796616
• 摩尔折射率: 31.3215 cm^3
• 极化性: 11.315049 Å^3
• 极化表面积: 28.72 Å^2