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

• ChemBase ID: 98745
• Molecular Formular: C7H2BrF11O
• Molecular Mass: 390.9766152
• Monoisotopic Mass: 389.9113371
• SMILES: FC(F)(F)C(OC(C(C(F)(F)F)(F)F)(F)F)(F)C(=C)Br
• Canonical SMILES: BrC(=C)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7H2BrF11O/c1-2(8)3(9,5(12,13)14)20-7(18,19)4(10,11)6(15,16)17/h1H2
• InChIKey: VCQVNKMSJHZKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153710
• PubChem SID: 162085117
• PubChem CID: 2736372

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.346658
• LogD (pH = 7.4): 5.346658
• Log P: 5.346658
• Molar Refractivity: 45.5993 cm^3
• Polarizability: 17.330042 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant