1-bromo-3,3,4,4,4-pentafluorobut-1-ene

C4H2BrF5 — CID 53435062

IUPAC1-bromo-3,3,4,4,4-pentafluorobut-1-ene
SMILESFC(F)(F)C(F)(F)C=CBr
InChIInChI=1S/C4H2BrF5/c5-2-1-3(6,7)4(8,9)10/h1-2H
InChIKeyGCAHVBRJLBKRSZ-UHFFFAOYSA-N
MW224.95 g/mol
LogP3.09
Rot. Bonds1

About 1-bromo-3,3,4,4,4-pentafluorobut-1-ene

1-bromo-3,3,4,4,4-pentafluorobut-1-ene (PubChem CID 53435062) has the molecular formula C4H2BrF5 and a molecular weight of 224.95 g/mol. Its IUPAC name is 1-bromo-3,3,4,4,4-pentafluorobut-1-ene.

Molecular Properties

Compound Name1-bromo-3,3,4,4,4-pentafluorobut-1-ene
PubChem CID53435062
Molecular FormulaC4H2BrF5
Molecular Weight224.95 g/mol
Exact Mass223.93
IUPAC Name1-bromo-3,3,4,4,4-pentafluorobut-1-ene
SMILESFC(F)(F)C(F)(F)C=CBr
InChIInChI=1S/C4H2BrF5/c5-2-1-3(6,7)4(8,9)10/h1-2H
InChIKeyGCAHVBRJLBKRSZ-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.95
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-bromo-3,3,4,4,4-pentafluorobut-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,3,4,4,4-pentafluorobut-1-ene?
The IUPAC name of 1-bromo-3,3,4,4,4-pentafluorobut-1-ene (CID 53435062) is 1-bromo-3,3,4,4,4-pentafluorobut-1-ene.
What is the SMILES notation for 1-bromo-3,3,4,4,4-pentafluorobut-1-ene?
The canonical SMILES for 1-bromo-3,3,4,4,4-pentafluorobut-1-ene is FC(F)(F)C(F)(F)C=CBr.
What is the InChIKey of 1-bromo-3,3,4,4,4-pentafluorobut-1-ene?
The InChIKey is GCAHVBRJLBKRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrF5/c5-2-1-3(6,7)4(8,9)10/h1-2H.
What are the key properties of 1-bromo-3,3,4,4,4-pentafluorobut-1-ene?
1-bromo-3,3,4,4,4-pentafluorobut-1-ene has a molecular weight of 224.95 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,3,4,4,4-pentafluorobut-1-ene is sourced from PubChem (CID 53435062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).