2-chloro-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 235549
• 分子式: C15H15ClFNO
• 平均质量: 279.7371032
• 单一同位素质量: 279.08262001
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(c(cc1)C)F
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C15H15ClFNO/c1-9-4-5-12(7-14(9)17)18-10(2)6-13(11(18)3)15(19)8-16/h4-7H,8H2,1-3H3
• InChIKey: KAUMMPNJELYZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 2-chloro-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• 别名: 2-chloro-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

登记号

• MDL号: MFCD06340097
• PubChem SID: 164291459
• PubChem CID: 2125345

理论计算性质

• Acid pKa: 15.319738
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0971
• LogD (pH = 7.4): 3.0971
• Log P: 3.0971
• 摩尔折射率: 86.5234 cm^3
• 极化性: 28.819159 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): 4.491

产品相关信息

• 纯度: 95%