1,3,5-tris(trifluoromethyl)cyclohexane

• ChemBase编号: 280172
• 分子式: C9H9F9
• 平均质量: 288.1533888
• 单一同位素质量: 288.05605427
• SMILES: C(C1CC(C(F)(F)F)CC(C(F)(F)F)C1)(F)(F)F
• Canonical SMILES: FC(C1CC(CC(C1)C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H9F9/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18/h4-6H,1-3H2
• InChIKey: OPZMJQBYGLKBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-tris(trifluoromethyl)cyclohexane
• IUPAC传统名: 1,3,5-tris(trifluoromethyl)cyclohexane
• 别名: 1,3,5-tris(trifluoromethyl)cyclohexane

登记号

• MDL号: MFCD09040797
• PubChem SID: 180665703
• PubChem CID: 15182428

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.360352
• LogD (pH = 7.4): 4.360352
• Log P: 4.360352
• 摩尔折射率: 43.8255 cm^3
• 极化性: 15.900686 Å^3
• 极化表面积: 0.0 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): 2.733

产品相关信息

• 纯度: 95%