4-bromo-1,1-difluorobut-2-ene

C4H5BrF2 — CID 57322582

IUPAC4-bromo-1,1-difluorobut-2-ene
SMILESFC(F)C=CCBr
InChIInChI=1S/C4H5BrF2/c5-3-1-2-4(6)7/h1-2,4H,3H2
InChIKeyCLNXUPFXTYBTJL-UHFFFAOYSA-N
MW170.98 g/mol
LogP2.20
Rot. Bonds2

About 4-bromo-1,1-difluorobut-2-ene

4-bromo-1,1-difluorobut-2-ene (PubChem CID 57322582) has the molecular formula C4H5BrF2 and a molecular weight of 170.98 g/mol. Its IUPAC name is 4-bromo-1,1-difluorobut-2-ene.

Molecular Properties

Compound Name4-bromo-1,1-difluorobut-2-ene
PubChem CID57322582
Molecular FormulaC4H5BrF2
Molecular Weight170.98 g/mol
Exact Mass169.95
IUPAC Name4-bromo-1,1-difluorobut-2-ene
SMILESFC(F)C=CCBr
InChIInChI=1S/C4H5BrF2/c5-3-1-2-4(6)7/h1-2,4H,3H2
InChIKeyCLNXUPFXTYBTJL-UHFFFAOYSA-N
XLogP2.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.98
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1-difluorobut-2-ene?
The IUPAC name of 4-bromo-1,1-difluorobut-2-ene (CID 57322582) is 4-bromo-1,1-difluorobut-2-ene.
What is the SMILES notation for 4-bromo-1,1-difluorobut-2-ene?
The canonical SMILES for 4-bromo-1,1-difluorobut-2-ene is FC(F)C=CCBr.
What is the InChIKey of 4-bromo-1,1-difluorobut-2-ene?
The InChIKey is CLNXUPFXTYBTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrF2/c5-3-1-2-4(6)7/h1-2,4H,3H2.
What are the key properties of 4-bromo-1,1-difluorobut-2-ene?
4-bromo-1,1-difluorobut-2-ene has a molecular weight of 170.98 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1-difluorobut-2-ene is sourced from PubChem (CID 57322582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).