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

C4H5BrF2 — CID 2782240

IUPAC4-bromo-1,1-difluorobut-1-ene
SMILESFC(F)=CCCBr
InChIInChI=1S/C4H5BrF2/c5-3-1-2-4(6)7/h2H,1,3H2
InChIKeyWSIDFIREQDHYPW-UHFFFAOYSA-N
MW170.98 g/mol
LogP2.55
Rot. Bonds2

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

4-bromo-1,1-difluorobut-1-ene (PubChem CID 2782240) has the molecular formula C4H5BrF2 and a molecular weight of 170.98 g/mol. Its IUPAC name is 4-bromo-1,1-difluorobut-1-ene.

Molecular Properties

Compound Name4-bromo-1,1-difluorobut-1-ene
PubChem CID2782240
Molecular FormulaC4H5BrF2
Molecular Weight170.98 g/mol
Exact Mass169.95
IUPAC Name4-bromo-1,1-difluorobut-1-ene
SMILESFC(F)=CCCBr
InChIInChI=1S/C4H5BrF2/c5-3-1-2-4(6)7/h2H,1,3H2
InChIKeyWSIDFIREQDHYPW-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1-difluorobut-1-ene?
The IUPAC name of 4-bromo-1,1-difluorobut-1-ene (CID 2782240) is 4-bromo-1,1-difluorobut-1-ene.
What is the SMILES notation for 4-bromo-1,1-difluorobut-1-ene?
The canonical SMILES for 4-bromo-1,1-difluorobut-1-ene is FC(F)=CCCBr.
What is the InChIKey of 4-bromo-1,1-difluorobut-1-ene?
The InChIKey is WSIDFIREQDHYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrF2/c5-3-1-2-4(6)7/h2H,1,3H2.
What are the key properties of 4-bromo-1,1-difluorobut-1-ene?
4-bromo-1,1-difluorobut-1-ene has a molecular weight of 170.98 g/mol, XLogP of 2.55, 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-1-ene is sourced from PubChem (CID 2782240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).