5,5,5-trifluoro-1,1,4-triphenylpent-2-yne-1,4-diol

• ChemBase编号: 93426
• 分子式: C23H17F3O2
• 平均质量: 382.3750896
• 单一同位素质量: 382.11806444
• SMILES: OC(c1ccccc1)(C#CC(c1ccccc1)(c1ccccc1)O)C(F)(F)F
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)C#CC(C(F)(F)F)(c1ccccc1)O
• InChI: InChI=1S/C23H17F3O2/c24-23(25,26)22(28,20-14-8-3-9-15-20)17-16-21(27,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,27-28H
• InChIKey: KRPAZWWYUJDRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5,5-trifluoro-1,1,4-triphenylpent-2-yne-1,4-diol
• IUPAC传统名: 5,5,5-trifluoro-1,1,4-triphenylpent-2-yne-1,4-diol
• 别名: 1,1,1-Trifluoro-2,5,5-triphenylpent-3-yne-2,5-diol

登记号

• MDL号: MFCD01320728
• PubChem SID: 162080111
• PubChem CID: 2778004

理论计算性质

• Acid pKa: 9.00126
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.2218957
• LogD (pH = 7.4): 5.2112994
• Log P: 5.2220325
• 摩尔折射率: 101.7255 cm^3
• 极化性: 37.954807 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: false

分子性质

安全信息

• 保存注意事项: Irritant