1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

• ChemBase ID: 93500
• Molecular Formular: C8H2BrF13
• Molecular Mass: 424.9847216
• Monoisotopic Mass: 423.91322892
• SMILES: Br/C=C/C(C(F)(F)C(F)(C(F)(F)F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: Br/C=C/C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H2BrF13/c9-2-1-3(6(14,15)16,7(17,18)19)4(10,11)5(12,13)8(20,21)22/h1-2H
• InChIKey: KVLSPRHWDKLGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
• IUPAC Traditional name: 1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
• Synonyms: 1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

Database IDs

• MDL Number: MFCD09998034
• PubChem SID: 162080185
• PubChem CID: 5702822

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.501551
• LogD (pH = 7.4): 5.501551
• Log P: 5.501551
• Molar Refractivity: 49.0271 cm^3
• Polarizability: 18.40486 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant