2-chloro-3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pent-1-ene

• ChemBase ID: 97392
• Molecular Formular: C6H2ClF9
• Molecular Mass: 280.5187088
• Monoisotopic Mass: 279.97013172
• SMILES: FC(C(F)(F)C(C(=C)Cl)(F)C(F)(F)F)(F)F
• Canonical SMILES: ClC(=C)C(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6H2ClF9/c1-2(7)3(8,5(11,12)13)4(9,10)6(14,15)16/h1H2
• InChIKey: IXGYNVBCCZVDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pent-1-ene
• IUPAC Traditional name: 2-chloro-3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pent-1-ene
• Synonyms: 2-Chloro-3,4,4,5,5,5-hexafluoro-3-trifluoromethylpent-1-ene

Database IDs

• MDL Number: MFCD00155675
• PubChem SID: 162084001
• PubChem CID: 2782471

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9348986
• LogD (pH = 7.4): 3.9348986
• Log P: 3.9348986
• Molar Refractivity: 35.5761 cm^3
• Polarizability: 13.279378 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant