5,6,6-trifluorohex-5-en-2-one

• ChemBase ID: 97978
• Molecular Formular: C6H7F3O
• Molecular Mass: 152.1143896
• Monoisotopic Mass: 152.0448995
• SMILES: O=C(CCC(=C(F)F)F)C
• Canonical SMILES: CC(=O)CCC(=C(F)F)F
• InChI: InChI=1S/C6H7F3O/c1-4(10)2-3-5(7)6(8)9/h2-3H2,1H3
• InChIKey: SUQPKJLPGSQERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,6-trifluorohex-5-en-2-one
• IUPAC Traditional name: 5,6,6-trifluorohex-5-en-2-one
• Synonyms: 5-Oxo-1,1,2-trifluorohex-1-ene; 5,6,6-Trifluorohex-5-en-2-one

Database IDs

• CAS Number: 155630-33-4
• MDL Number: MFCD17676093
• PubChem SID: 162084454
• PubChem CID: 10964690

CALCULATED PROPERTIES

• Acid pKa: 17.731136
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1906278
• LogD (pH = 7.4): 1.1906278
• Log P: 1.1906278
• Molar Refractivity: 41.4792 cm^3
• Polarizability: 11.141951 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant