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

• ChemBase ID: 93426
• Molecular Formular: C23H17F3O2
• Molecular Mass: 382.3750896
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,5-trifluoro-1,1,4-triphenylpent-2-yne-1,4-diol
• IUPAC Traditional name: 5,5,5-trifluoro-1,1,4-triphenylpent-2-yne-1,4-diol
• Synonyms: 1,1,1-Trifluoro-2,5,5-triphenylpent-3-yne-2,5-diol

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 9.00126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.2218957
• LogD (pH = 7.4): 5.2112994
• Log P: 5.2220325
• Molar Refractivity: 101.7255 cm^3
• Polarizability: 37.954807 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant