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

• ChemBase编号: 310016
• 分子式: C6H3BrF2N2
• 平均质量: 221.0022264
• 单一同位素质量: 219.94476655
• SMILES: n1(c(cc(c1)Br)C#N)C(F)F
• Canonical SMILES: N#Cc1cc(cn1C(F)F)Br
• InChI: InChI=1S/C6H3BrF2N2/c7-4-1-5(2-10)11(3-4)6(8)9/h1,3,6H
• InChIKey: MRJMFZOFUDEWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-1-(difluoromethyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-bromo-1-(difluoromethyl)pyrrole-2-carbonitrile
• 别名: 4-bromo-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): 2.7484143
• LogD (pH = 7.4): 2.7484143
• Log P: 2.7484143
• 摩尔折射率: 38.9443 cm^3
• 极化性: 14.485872 Å^3
• 极化表面积: 28.72 Å^2