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

• ChemBase编号: 234325
• 分子式: C10H11ClF3NO
• 平均质量: 253.6486496
• 单一同位素质量: 253.04812632
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)CC(F)(F)F
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CC(F)(F)F)C
• InChI: InChI=1S/C10H11ClF3NO/c1-6-3-8(9(16)4-11)7(2)15(6)5-10(12,13)14/h3H,4-5H2,1-2H3
• InChIKey: NWRKQCMVUKGCER-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05270015
• PubChem SID: 164290235
• PubChem CID: 2103138

理论计算性质

• Acid pKa: 15.352694
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7260163
• LogD (pH = 7.4): 2.7260163
• Log P: 2.7260163
• 摩尔折射率: 56.619 cm^3
• 极化性: 20.2438 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: 143 - 145°C
• 疏水性(logP): 3.235

产品相关信息

• 纯度: 95%