1,1,1,6,6,6-hexafluoro-2-phenyl-5-(trifluoromethyl)hex-3-yne-2,5-diol

• ChemBase ID: 93294
• Molecular Formular: C13H7F9O2
• Molecular Mass: 366.1791088
• Monoisotopic Mass: 366.03023344
• SMILES: OC(c1ccccc1)(C(F)(F)F)C#CC(C(F)(F)F)(O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)(c1ccccc1)C#CC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C13H7F9O2/c14-11(15,16)9(23,8-4-2-1-3-5-8)6-7-10(24,12(17,18)19)13(20,21)22/h1-5,23-24H
• InChIKey: JOGGFTPFAJRZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,6,6,6-hexafluoro-2-phenyl-5-(trifluoromethyl)hex-3-yne-2,5-diol
• IUPAC Traditional name: 1,1,1,6,6,6-hexafluoro-2-phenyl-5-(trifluoromethyl)hex-3-yne-2,5-diol
• Synonyms: 1,1,1,6,6,6-Hexafluoro-5-phenyl-2-(trifluoromethyl)hex-3-yne-2,5-diol

Database IDs

• MDL Number: MFCD09258987
• PubChem SID: 162079979
• PubChem CID: 2775023

CALCULATED PROPERTIES

• Acid pKa: 6.3360047
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7629073
• LogD (pH = 7.4): 2.718295
• Log P: 3.8219984
• Molar Refractivity: 63.1995 cm^3
• Polarizability: 22.465496 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant