3,3,3-trifluoro-1-phenylpropane-1,2-dione hydrate

• ChemBase ID: 96222
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: O=C(C(F)(F)F)C(=O)c1ccccc1.O
• Canonical SMILES: O=C(C(=O)C(F)(F)F)c1ccccc1.O
• InChI: InChI=1S/C9H5F3O2.H2O/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6;/h1-5H;1H2
• InChIKey: PSKYXWMZYBYVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-phenylpropane-1,2-dione hydrate
• IUPAC Traditional name: 3,3,3-trifluoro-1-phenylpropane-1,2-dione hydrate
• Synonyms: 3,3,3-trifluoro-1-phenylpropane-1,2-dione hydrate

Database IDs

• MDL Number: MFCD00209621
• PubChem SID: 162082871
• PubChem CID: 2781162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9524417
• LogD (pH = 7.4): 2.9524417
• Log P: 2.9524417
• Molar Refractivity: 42.817 cm^3
• Polarizability: 15.46221 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true