3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid

C7H3BrF2O3S — CID 130501681

IUPAC3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid
SMILESO=C(O)C(F)(F)C(=O)c1ccc(Br)s1
InChIInChI=1S/C7H3BrF2O3S/c8-4-2-1-3(14-4)5(11)7(9,10)6(12)13/h1-2H,(H,12,13)
InChIKeyZKRJNVAMLUSGNA-UHFFFAOYSA-N
MW285.06 g/mol
LogP2.41
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid

3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid (PubChem CID 130501681) has the molecular formula C7H3BrF2O3S and a molecular weight of 285.06 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid
PubChem CID130501681
Molecular FormulaC7H3BrF2O3S
Molecular Weight285.06 g/mol
Exact Mass283.90
IUPAC Name3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid
SMILESO=C(O)C(F)(F)C(=O)c1ccc(Br)s1
InChIInChI=1S/C7H3BrF2O3S/c8-4-2-1-3(14-4)5(11)7(9,10)6(12)13/h1-2H,(H,12,13)
InChIKeyZKRJNVAMLUSGNA-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromothiophen-2-yl)-2,2-difluoropropan-1-one
CID 126985911
1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one
CID 160871136
2-(5-bromothiophen-2-yl)prop-2-enoic acid
CID 82289977
(5-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782498
prop-2-ynyl 5-bromothiophene-2-carboxylate
CID 14126968
4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid
CID 53396221
3-(5-bromothiophene-2-carbonyl)benzoic acid
CID 91881878
1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116924126
3-(5-bromothiophen-2-yl)-3,3-difluoropropanoic acid
CID 116838346
1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
CID 66275484
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
3-[(5-bromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 66167024

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid?
The IUPAC name of 3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid (CID 130501681) is 3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid is O=C(O)C(F)(F)C(=O)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid?
The InChIKey is ZKRJNVAMLUSGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF2O3S/c8-4-2-1-3(14-4)5(11)7(9,10)6(12)13/h1-2H,(H,12,13).
What are the key properties of 3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid?
3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid has a molecular weight of 285.06 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid is sourced from PubChem (CID 130501681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).