4-bromo-4,4-difluoro-3-oxobutanoic acid

C4H3BrF2O3 — CID 101116106

IUPAC4-bromo-4,4-difluoro-3-oxobutanoic acid
SMILESO=C(O)CC(=O)C(F)(F)Br
InChIInChI=1S/C4H3BrF2O3/c5-4(6,7)2(8)1-3(9)10/h1H2,(H,9,10)
InChIKeyUSMYTQBFTNOQBV-UHFFFAOYSA-N
MW216.96 g/mol
LogP1.02
Rot. Bonds3

About 4-bromo-4,4-difluoro-3-oxobutanoic acid

4-bromo-4,4-difluoro-3-oxobutanoic acid (PubChem CID 101116106) has the molecular formula C4H3BrF2O3 and a molecular weight of 216.96 g/mol. Its IUPAC name is 4-bromo-4,4-difluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name4-bromo-4,4-difluoro-3-oxobutanoic acid
PubChem CID101116106
Molecular FormulaC4H3BrF2O3
Molecular Weight216.96 g/mol
Exact Mass215.92
IUPAC Name4-bromo-4,4-difluoro-3-oxobutanoic acid
SMILESO=C(O)CC(=O)C(F)(F)Br
InChIInChI=1S/C4H3BrF2O3/c5-4(6,7)2(8)1-3(9)10/h1H2,(H,9,10)
InChIKeyUSMYTQBFTNOQBV-UHFFFAOYSA-N
XLogP1.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.96
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-bromo-4,4-difluoro-3-oxobutanoic acid 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 4-bromo-4,4-difluoro-3-oxobutanoic acid?
The IUPAC name of 4-bromo-4,4-difluoro-3-oxobutanoic acid (CID 101116106) is 4-bromo-4,4-difluoro-3-oxobutanoic acid.
What is the SMILES notation for 4-bromo-4,4-difluoro-3-oxobutanoic acid?
The canonical SMILES for 4-bromo-4,4-difluoro-3-oxobutanoic acid is O=C(O)CC(=O)C(F)(F)Br.
What is the InChIKey of 4-bromo-4,4-difluoro-3-oxobutanoic acid?
The InChIKey is USMYTQBFTNOQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrF2O3/c5-4(6,7)2(8)1-3(9)10/h1H2,(H,9,10).
What are the key properties of 4-bromo-4,4-difluoro-3-oxobutanoic acid?
4-bromo-4,4-difluoro-3-oxobutanoic acid has a molecular weight of 216.96 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4,4-difluoro-3-oxobutanoic acid is sourced from PubChem (CID 101116106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).