5,5,5-trifluoro-4-hydroxy-4-(1-methyl-1H-imidazol-2-yl)pentan-2-one

• ChemBase编号: 261704
• 分子式: C9H11F3N2O2
• 平均质量: 236.1910496
• 单一同位素质量: 236.07726226
• SMILES: C(c1n(ccn1)C)(C(F)(F)F)(CC(=O)C)O
• Canonical SMILES: CC(=O)CC(C(F)(F)F)(c1nccn1C)O
• InChI: InChI=1S/C9H11F3N2O2/c1-6(15)5-8(16,9(10,11)12)7-13-3-4-14(7)2/h3-4,16H,5H2,1-2H3
• InChIKey: JIGAJAXVPYMJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5,5-trifluoro-4-hydroxy-4-(1-methyl-1H-imidazol-2-yl)pentan-2-one
• IUPAC传统名: 5,5,5-trifluoro-4-hydroxy-4-(1-methylimidazol-2-yl)pentan-2-one
• 别名: 5,5,5-trifluoro-4-hydroxy-4-(1-methyl-1H-imidazol-2-yl)pentan-2-one

登记号

• MDL号: MFCD09310202
• PubChem SID: 164317614
• PubChem CID: 17552724

理论计算性质

• Acid pKa: 9.493155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43642497
• LogD (pH = 7.4): 0.66186655
• Log P: 0.6719006
• 摩尔折射率: 49.5476 cm^3
• 极化性: 18.391052 Å^3
• 极化表面积: 55.12 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): -0.223

产品相关信息

• 纯度: 95%