1,1,1-trifluoro-2-phenyl-5-[3-(trifluoromethyl)phenyl]hex-3-yne-2,5-diol

• ChemBase编号: 93459
• 分子式: C19H14F6O2
• 平均质量: 388.3036792
• 单一同位素质量: 388.08979901
• SMILES: FC(F)(F)C(c1ccccc1)(C#CC(c1cc(ccc1)C(F)(F)F)(C)O)O
• Canonical SMILES: FC(C(c1ccccc1)(C#CC(c1cccc(c1)C(F)(F)F)(O)C)O)(F)F
• InChI: InChI=1S/C19H14F6O2/c1-16(26,14-8-5-9-15(12-14)18(20,21)22)10-11-17(27,19(23,24)25)13-6-3-2-4-7-13/h2-9,12,26-27H,1H3
• InChIKey: QXPGFWNTSKMPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-trifluoro-2-phenyl-5-[3-(trifluoromethyl)phenyl]hex-3-yne-2,5-diol
• IUPAC传统名: 1,1,1-trifluoro-2-phenyl-5-[3-(trifluoromethyl)phenyl]hex-3-yne-2,5-diol
• 别名: 2-[3-(Trifluoromethyl)phenyl]-5-phenyl-6,6,6-trifluorohex-3-yne-2,5-diol

登记号

• MDL号: MFCD01320731
• PubChem SID: 162080144
• PubChem CID: 2777666

理论计算性质

• Acid pKa: 9.011804
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.870802
• LogD (pH = 7.4): 4.860457
• Log P: 4.8709354
• 摩尔折射率: 87.6342 cm^3
• 极化性: 31.632582 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant