2-chloro-1-[1-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 279892
• 分子式: C14H12ClF2NO
• 平均质量: 283.7009864
• 单一同位素质量: 283.05754813
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(cc(c1)F)F
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C14H12ClF2NO/c1-8-3-13(14(19)7-15)9(2)18(8)12-5-10(16)4-11(17)6-12/h3-6H,7H2,1-2H3
• InChIKey: GKDYMAMSWFHOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-[1-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 2-chloro-1-[1-(3,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• 别名: 2-chloro-1-[1-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

登记号

• MDL号: MFCD08445038
• PubChem SID: 164335802
• PubChem CID: 16228460

理论计算性质

• Acid pKa: 15.319672
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7694
• LogD (pH = 7.4): 2.7694
• Log P: 2.7694
• 摩尔折射率: 81.6986 cm^3
• 极化性: 26.791403 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.341

产品相关信息

• 纯度: 95%