tetrafluorocyclobut-2-en-1-one

• ChemBase ID: 98085
• Molecular Formular: C4F4O
• Molecular Mass: 140.0358128
• Monoisotopic Mass: 139.9885275
• SMILES: O=C1C(C(=C1F)F)(F)F
• Canonical SMILES: FC1=C(F)C(C1=O)(F)F
• InChI: InChI=1S/C4F4O/c5-1-2(6)4(7,8)3(1)9
• InChIKey: ASPSKAWHQBLRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorocyclobut-2-en-1-one
• IUPAC Traditional name: tetrafluorocyclobut-2-en-1-one
• Synonyms: 2,3,4,4-Tetrafluorocyclobut-2-ene-1-one

Database IDs

• MDL Number: MFCD08532468
• PubChem SID: 162084551
• PubChem CID: 12633337

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0679188
• LogD (pH = 7.4): 1.0679188
• Log P: 1.0679188
• Molar Refractivity: 20.5882 cm^3
• Polarizability: 7.1150084 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable