1,1,1-trifluoro-5-methyl-2-phenylhex-3-yne-2,5-diol

• ChemBase ID: 93144
• Molecular Formular: C13H13F3O2
• Molecular Mass: 258.2363296
• Monoisotopic Mass: 258.08676432
• SMILES: OC(c1ccccc1)(C#CC(C)(C)O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)(c1ccccc1)C#CC(O)(C)C
• InChI: InChI=1S/C13H13F3O2/c1-11(2,17)8-9-12(18,13(14,15)16)10-6-4-3-5-7-10/h3-7,17-18H,1-2H3
• InChIKey: UUTIRLQVEFFRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-5-methyl-2-phenylhex-3-yne-2,5-diol
• IUPAC Traditional name: 1,1,1-trifluoro-5-methyl-2-phenylhex-3-yne-2,5-diol
• Synonyms: 2-Methyl-5-phenyl-6,6,6-trifluorohex-3-yne-2,5-diol

Database IDs

• MDL Number: MFCD01320699
• PubChem SID: 162079829
• PubChem CID: 2775499

CALCULATED PROPERTIES

• Acid pKa: 9.021693
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6252913
• LogD (pH = 7.4): 2.6151767
• Log P: 2.6254218
• Molar Refractivity: 61.7965 cm^3
• Polarizability: 22.659906 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant