1-[2,5-dimethyl-1-(2-methylpropyl)-1H-pyrrol-3-yl]-2,2,2-trifluoroethan-1-ol

• ChemBase编号: 234651
• 分子式: C12H18F3NO
• 平均质量: 249.2726296
• 单一同位素质量: 249.13404886
• SMILES: c1(c(n(c(c1)C)CC(C)C)C)C(C(F)(F)F)O
• Canonical SMILES: CC(Cn1c(C)cc(c1C)C(C(F)(F)F)O)C
• InChI: InChI=1S/C12H18F3NO/c1-7(2)6-16-8(3)5-10(9(16)4)11(17)12(13,14)15/h5,7,11,17H,6H2,1-4H3
• InChIKey: HYQWGLQBNJABFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,5-dimethyl-1-(2-methylpropyl)-1H-pyrrol-3-yl]-2,2,2-trifluoroethan-1-ol
• IUPAC传统名: 1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
• 别名: 2,2,2-trifluoro-1-(1-isobutyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanol

登记号

• MDL号: MFCD06340124
• PubChem SID: 164290561
• PubChem CID: 3500471

理论计算性质

• Acid pKa: 10.813584
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1677432
• LogD (pH = 7.4): 3.167578
• Log P: 3.1677454
• 摩尔折射率: 61.6933 cm^3
• 极化性: 22.43496 Å^3
• 极化表面积: 25.16 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

• 疏水性(logP): 3.649

产品相关信息

• 纯度: 95%