(5E)-1,1,1-trifluoro-6-phenylhex-5-ene-2,4-dione

• ChemBase ID: 293955
• Molecular Formular: C12H9F3O2
• Molecular Mass: 242.1938696
• Monoisotopic Mass: 242.05546419
• SMILES: FC(F)(F)C(=O)CC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(CC(=O)C(F)(F)F)/C=C/c1ccccc1
• InChI: InChI=1S/C12H9F3O2/c13-12(14,15)11(17)8-10(16)7-6-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+
• InChIKey: CSOPVKUECMSWBR-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-1,1,1-trifluoro-6-phenylhex-5-ene-2,4-dione
• IUPAC Traditional name: (5E)-1,1,1-trifluoro-6-phenylhex-5-ene-2,4-dione
• Synonyms: 1,1,1-Trifluoro-6-phenylhex-5-ene-2,4-dione

Database IDs

• CAS Number: 18931-64-1
• MDL Number: MFCD00760722
• PubChem SID: 180679486
• PubChem CID: 5340907

CALCULATED PROPERTIES

• Acid pKa: 7.432399
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8148527
• LogD (pH = 7.4): 3.5350254
• Log P: 3.8198943
• Molar Refractivity: 57.5164 cm^3
• Polarizability: 20.675589 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%