4-bromo-1-(difluoromethyl)-5-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 310018
• 分子式: C7H5BrF2N2
• 平均质量: 235.0288064
• 单一同位素质量: 233.96041661
• SMILES: n1(c(cc(c1C)Br)C#N)C(F)F
• Canonical SMILES: N#Cc1cc(c(n1C(F)F)C)Br
• InChI: InChI=1S/C7H5BrF2N2/c1-4-6(8)2-5(3-11)12(4)7(9)10/h2,7H,1H3
• InChIKey: XCPAHUDFVKPHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-1-(difluoromethyl)-5-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-bromo-1-(difluoromethyl)-5-methylpyrrole-2-carbonitrile
• 别名: 4-bromo-1-(difluoromethyl)-5-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9479754
• LogD (pH = 7.4): 2.9479754
• Log P: 2.9479754
• 摩尔折射率: 44.094 cm^3
• 极化性: 16.178019 Å^3
• 极化表面积: 28.72 Å^2