1-cyclopropyl-4,4-difluorobutane-1,3-dione

• ChemBase ID: 57095
• Molecular Formular: C7H8F2O2
• Molecular Mass: 162.1340264
• Monoisotopic Mass: 162.04923594
• SMILES: C(C(=O)CC(=O)C1CC1)(F)F
• Canonical SMILES: FC(C(=O)CC(=O)C1CC1)F
• InChI: InChI=1S/C7H8F2O2/c8-7(9)6(11)3-5(10)4-1-2-4/h4,7H,1-3H2
• InChIKey: UOFKQNOBCDNGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4,4-difluorobutane-1,3-dione
• IUPAC Traditional name: 1-cyclopropyl-4,4-difluorobutane-1,3-dione
• Synonyms: 1-Cyclopropyl-4,4-difluorobutane-1,3-dione

Database IDs

• MDL Number: MFCD03419789
• PubChem SID: 162061858
• PubChem CID: 11788466

CALCULATED PROPERTIES

• Acid pKa: 7.382086
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.516947
• LogD (pH = 7.4): 1.2128206
• Log P: 1.522604
• Molar Refractivity: 33.628 cm^3
• Polarizability: 12.756968 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false