2-cyclohexyl-1-{4-[4-(trifluoromethyl)phenyl]phenyl}ethan-1-ol

• ChemBase编号: 796236
• 分子式: C21H23F3O
• 平均质量: 348.4019296
• 单一同位素质量: 348.17010002
• SMILES: C(CC1CCCCC1)(O)c1ccc(cc1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(c1ccc(cc1)c1ccc(cc1)C(F)(F)F)CC1CCCCC1
• InChI: InChI=1S/C21H23F3O/c22-21(23,24)19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(25)14-15-4-2-1-3-5-15/h6-13,15,20,25H,1-5,14H2
• InChIKey: LJCMRIPHWNZESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-{4-[4-(trifluoromethyl)phenyl]phenyl}ethan-1-ol
• IUPAC传统名: 2-cyclohexyl-1-{4-[4-(trifluoromethyl)phenyl]phenyl}ethanol
• 别名: 2-cyclohexyl-1-(4'-(trifluoromethyl)biphenyl-4-yl)ethanol

登记号

• CAS号: 871250-38-3

理论计算性质

• Acid pKa: 14.458105
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.271635
• LogD (pH = 7.4): 6.271635
• Log P: 6.271635
• 摩尔折射率: 94.077 cm^3
• 极化性: 36.77619 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%