2-bromo-3,4,4,4-tetrafluoro-3-(trifluoromethoxy)but-1-ene

• ChemBase ID: 93195
• Molecular Formular: C5H2BrF7O
• Molecular Mass: 290.9616024
• Monoisotopic Mass: 289.91772422
• SMILES: FC(C(OC(F)(F)F)(C(=C)Br)F)(F)F
• Canonical SMILES: BrC(=C)C(C(F)(F)F)(OC(F)(F)F)F
• InChI: InChI=1S/C5H2BrF7O/c1-2(6)3(7,4(8,9)10)14-5(11,12)13/h1H2
• InChIKey: OEIBKUOPGVLTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,4,4,4-tetrafluoro-3-(trifluoromethoxy)but-1-ene
• IUPAC Traditional name: 2-bromo-3,4,4,4-tetrafluoro-3-(trifluoromethoxy)but-1-ene
• Synonyms: 2-Bromo-3,4,4,4-tetrafluoro-3-(trifluoromethoxy)but-1-ene

Database IDs

• MDL Number: MFCD00153726
• PubChem SID: 162079880
• PubChem CID: 2736390

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4315634
• LogD (pH = 7.4): 4.4315634
• Log P: 4.4315634
• Molar Refractivity: 31.5232 cm^3
• Polarizability: 13.526706 Å^3
• Polar Surface Area: 9.23 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant