4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanenitrile

• ChemBase编号: 252490
• 分子式: C8H8F3N3O
• 平均质量: 219.1638296
• 单一同位素质量: 219.06194655
• SMILES: C(c1n(ccn1)C)(C(F)(F)F)(CC#N)O
• Canonical SMILES: N#CCC(C(F)(F)F)(c1nccn1C)O
• InChI: InChI=1S/C8H8F3N3O/c1-14-5-4-13-6(14)7(15,2-3-12)8(9,10)11/h4-5,15H,2H2,1H3
• InChIKey: GHIZZHAINOZJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanenitrile
• IUPAC传统名: 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanenitrile
• 别名: 4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanenitrile

登记号

• MDL号: MFCD08256163
• PubChem SID: 164308400
• PubChem CID: 16227244

理论计算性质

• Acid pKa: 9.224734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1710831
• LogD (pH = 7.4): 0.38907602
• Log P: 0.4002239
• 摩尔折射率: 44.9758 cm^3
• 极化性: 16.367758 Å^3
• 极化表面积: 61.84 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): -0.522

产品相关信息

• 纯度: 95%