hexafluoropropane-2,2-diol

• ChemBase编号: 2632
• 分子式: C3H2F6O2
• 平均质量: 184.0371992
• 单一同位素质量: 183.99589862
• SMILES: OC(O)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H
• InChIKey: AKVXSYUWYXOLMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexafluoropropane-2,2-diol
• IUPAC传统名: @hexafluoroacetone hydrate
• 别名: Hexafluoroacetone Hydrate

登记号

• PubChem SID: 46505462; 160966081
• PubChem CID: 69617

理论计算性质

JChem

• Acid pKa: 4.9890656
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.6252858
• LogD (pH = 7.4): -1.5888027
• Log P: 1.2616985
• 摩尔折射率: 20.299 cm^3
• 极化性: 7.8783884 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.85
• LOG S: -2.44
• 溶解度: 6.69e-01 g/l

详细说明

DrugBank - DB02922

Drug information: experimental