3-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]-3-oxopropanenitrile

• ChemBase编号: 234602
• 分子式: C11H11F3N2O
• 平均质量: 244.2130496
• 单一同位素质量: 244.08234764
• SMILES: n1(c(c(cc1C)C(=O)CC#N)C)CC(F)(F)F
• Canonical SMILES: N#CCC(=O)c1cc(n(c1C)CC(F)(F)F)C
• InChI: InChI=1S/C11H11F3N2O/c1-7-5-9(10(17)3-4-15)8(2)16(7)6-11(12,13)14/h5H,3,6H2,1-2H3
• InChIKey: AFSJCINRPRZHCC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06335113
• PubChem SID: 164290512
• PubChem CID: 2115079

理论计算性质

• Acid pKa: 8.735546
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1385975
• LogD (pH = 7.4): 2.1192625
• Log P: 2.1388497
• 摩尔折射率: 57.1892 cm^3
• 极化性: 20.03552 Å^3
• 极化表面积: 45.79 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: 150 - 152°C
• 疏水性(logP): 2.26

产品相关信息

• 纯度: 95%