4,4-dichloro-5,5,5-trifluoropent-2-ene

• ChemBase ID: 100516
• Molecular Formular: C5H5Cl2F3
• Molecular Mass: 192.9944096
• Monoisotopic Mass: 191.97204018
• SMILES: FC(C(/C=C/C)(Cl)Cl)(F)F
• Canonical SMILES: C/C=C/C(C(F)(F)F)(Cl)Cl
• InChI: InChI=1S/C5H5Cl2F3/c1-2-3-4(6,7)5(8,9)10/h2-3H,1H3
• InChIKey: FSSVJILSDKUCLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dichloro-5,5,5-trifluoropent-2-ene
• IUPAC Traditional name: 4,4-dichloro-5,5,5-trifluoropent-2-ene
• Synonyms: 4,4-Dichloro-5,5,5-trifluoropent-2-ene

Database IDs

• MDL Number: MFCD00155766
• PubChem SID: 162086402
• PubChem CID: 5702849

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8120031
• LogD (pH = 7.4): 3.8120031
• Log P: 3.8120031
• Molar Refractivity: 36.7603 cm^3
• Polarizability: 13.102922 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant