4-bromo-4,4-difluorobuta-1,2-diene

C4H3BrF2 — CID 57065721

IUPAC4-bromo-4,4-difluorobuta-1,2-diene
SMILESC=C=CC(F)(F)Br
InChIInChI=1S/C4H3BrF2/c1-2-3-4(5,6)7/h3H,1H2
InChIKeyOOMAJFAFQCJRRV-UHFFFAOYSA-N
MW168.97 g/mol
LogP2.32
Rot. Bonds1

About 4-bromo-4,4-difluorobuta-1,2-diene

4-bromo-4,4-difluorobuta-1,2-diene (PubChem CID 57065721) has the molecular formula C4H3BrF2 and a molecular weight of 168.97 g/mol. Its IUPAC name is 4-bromo-4,4-difluorobuta-1,2-diene.

Molecular Properties

Compound Name4-bromo-4,4-difluorobuta-1,2-diene
PubChem CID57065721
Molecular FormulaC4H3BrF2
Molecular Weight168.97 g/mol
Exact Mass167.94
IUPAC Name4-bromo-4,4-difluorobuta-1,2-diene
SMILESC=C=CC(F)(F)Br
InChIInChI=1S/C4H3BrF2/c1-2-3-4(5,6)7/h3H,1H2
InChIKeyOOMAJFAFQCJRRV-UHFFFAOYSA-N
XLogP2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.97
LogP ≤ 52.32
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-4,4-difluorobuta-1,2-diene?
The IUPAC name of 4-bromo-4,4-difluorobuta-1,2-diene (CID 57065721) is 4-bromo-4,4-difluorobuta-1,2-diene.
What is the SMILES notation for 4-bromo-4,4-difluorobuta-1,2-diene?
The canonical SMILES for 4-bromo-4,4-difluorobuta-1,2-diene is C=C=CC(F)(F)Br.
What is the InChIKey of 4-bromo-4,4-difluorobuta-1,2-diene?
The InChIKey is OOMAJFAFQCJRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrF2/c1-2-3-4(5,6)7/h3H,1H2.
What are the key properties of 4-bromo-4,4-difluorobuta-1,2-diene?
4-bromo-4,4-difluorobuta-1,2-diene has a molecular weight of 168.97 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4,4-difluorobuta-1,2-diene is sourced from PubChem (CID 57065721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).