4,4-dimethyl-1-(trifluoromethyl)cyclohexan-1-ol

• ChemBase编号: 245804
• 分子式: C9H15F3O
• 平均质量: 196.2100096
• 单一同位素质量: 196.10749976
• SMILES: C(C1(CCC(CC1)(C)C)O)(F)(F)F
• Canonical SMILES: FC(C1(O)CCC(CC1)(C)C)(F)F
• InChI: InChI=1S/C9H15F3O/c1-7(2)3-5-8(13,6-4-7)9(10,11)12/h13H,3-6H2,1-2H3
• InChIKey: UTPZFCMZNXOMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-dimethyl-1-(trifluoromethyl)cyclohexan-1-ol
• IUPAC传统名: 4,4-dimethyl-1-(trifluoromethyl)cyclohexan-1-ol
• 别名: 4,4-dimethyl-1-(trifluoromethyl)cyclohexan-1-ol

登记号

• MDL号: MFCD20319873
• PubChem SID: 164301714
• PubChem CID: 64399341

理论计算性质

• Acid pKa: 11.253
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7466238
• LogD (pH = 7.4): 2.7465637
• Log P: 2.7466247
• 摩尔折射率: 43.6389 cm^3
• 极化性: 16.572224 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.998

产品相关信息

• 纯度: 95%