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

C4H5BrF2 — CID 91200124

IUPAC1-bromo-1,1-difluorobut-2-ene
SMILESCC=CC(F)(F)Br
InChIInChI=1S/C4H5BrF2/c1-2-3-4(5,6)7/h2-3H,1H3
InChIKeyDIRPXDRITWXHEY-UHFFFAOYSA-N
MW170.98 g/mol
LogP2.55
Rot. Bonds1

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

1-bromo-1,1-difluorobut-2-ene (PubChem CID 91200124) has the molecular formula C4H5BrF2 and a molecular weight of 170.98 g/mol. Its IUPAC name is 1-bromo-1,1-difluorobut-2-ene.

Molecular Properties

Compound Name1-bromo-1,1-difluorobut-2-ene
PubChem CID91200124
Molecular FormulaC4H5BrF2
Molecular Weight170.98 g/mol
Exact Mass169.95
IUPAC Name1-bromo-1,1-difluorobut-2-ene
SMILESCC=CC(F)(F)Br
InChIInChI=1S/C4H5BrF2/c1-2-3-4(5,6)7/h2-3H,1H3
InChIKeyDIRPXDRITWXHEY-UHFFFAOYSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1-difluorobut-2-ene?
The IUPAC name of 1-bromo-1,1-difluorobut-2-ene (CID 91200124) is 1-bromo-1,1-difluorobut-2-ene.
What is the SMILES notation for 1-bromo-1,1-difluorobut-2-ene?
The canonical SMILES for 1-bromo-1,1-difluorobut-2-ene is CC=CC(F)(F)Br.
What is the InChIKey of 1-bromo-1,1-difluorobut-2-ene?
The InChIKey is DIRPXDRITWXHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrF2/c1-2-3-4(5,6)7/h2-3H,1H3.
What are the key properties of 1-bromo-1,1-difluorobut-2-ene?
1-bromo-1,1-difluorobut-2-ene has a molecular weight of 170.98 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1-difluorobut-2-ene is sourced from PubChem (CID 91200124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).