4-bromo-1,1,1,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene

• ChemBase ID: 94908
• Molecular Formular: C5HBrF8
• Molecular Mass: 292.9526656
• Monoisotopic Mass: 291.91338779
• SMILES: FC(C(=CC(F)(F)Br)C(F)(F)F)(F)F
• Canonical SMILES: FC(C=C(C(F)(F)F)C(F)(F)F)(Br)F
• InChI: InChI=1S/C5HBrF8/c6-3(7,8)1-2(4(9,10)11)5(12,13)14/h1H
• InChIKey: ZGMDGJGYIDXFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,1,1,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
• IUPAC Traditional name: 4-bromo-1,1,1,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
• Synonyms: 1-Bromo-3-(trifluoromethyl)-1,1,4,4,4-pentafluorobut-2-ene

Database IDs

• MDL Number: MFCD07784212
• PubChem SID: 162081562
• PubChem CID: 44717351

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5737808
• LogD (pH = 7.4): 3.5737808
• Log P: 3.5737808
• Molar Refractivity: 36.0456 cm^3
• Polarizability: 12.852189 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-76°C

Safety Information

• Storage Warning: Irritant