2-chloro-1-{2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 239843
• 分子式: C15H13ClF3NO
• 平均质量: 315.7180296
• 单一同位素质量: 315.06377638
• SMILES: c1(c(n(c(c1)C)c1ccc(C(F)(F)F)cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C15H13ClF3NO/c1-9-7-13(14(21)8-16)10(2)20(9)12-5-3-11(4-6-12)15(17,18)19/h3-7H,8H2,1-2H3
• InChIKey: OJXBKPFEXZIPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-{2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 2-chloro-1-{2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl}ethanone
• 别名: 2-chloro-1-{2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}ethanone

登记号

• MDL号: MFCD06358660
• PubChem SID: 164295753
• PubChem CID: 2517711

理论计算性质

• Acid pKa: 15.319805
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3732
• LogD (pH = 7.4): 3.3732
• Log P: 3.3732
• 摩尔折射率: 87.2395 cm^3
• 极化性: 28.473083 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 115 - 117°C
• 疏水性(logP): 4.747

产品相关信息

• 纯度: 95%