3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid

C9H5BrF2O3 — CID 130874083

IUPAC3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C9H5BrF2O3/c10-5-1-2-6(11)4(8(5)12)3-7(13)9(14)15/h1-2H,3H2,(H,14,15)
InChIKeyVSXJDWFWEQJAOA-UHFFFAOYSA-N
MW279.04 g/mol
LogP1.92
Rot. Bonds3

About 3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid

3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid (PubChem CID 130874083) has the molecular formula C9H5BrF2O3 and a molecular weight of 279.04 g/mol. Its IUPAC name is 3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
PubChem CID130874083
Molecular FormulaC9H5BrF2O3
Molecular Weight279.04 g/mol
Exact Mass277.94
IUPAC Name3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C9H5BrF2O3/c10-5-1-2-6(11)4(8(5)12)3-7(13)9(14)15/h1-2H,3H2,(H,14,15)
InChIKeyVSXJDWFWEQJAOA-UHFFFAOYSA-N
XLogP1.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.04
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
2-(3-bromo-2,6-difluorophenyl)-1-(3,4,5-trifluorophenyl)ethanone
CID 106266017
2-(3-bromo-2,6-difluorophenyl)-1-(4-bromophenyl)ethanone
CID 106265929
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
1-(3-bromo-2,6-difluorophenyl)-3-(methylamino)propan-2-one
CID 106272492
2-(3-bromo-2,6-difluorophenyl)-1-(2,4,6-trifluorophenyl)ethanone
CID 106266355
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-2-fluorophenyl)ethanone
CID 106267622
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
2-(3-bromo-2,6-difluorophenyl)-1-(4-iodophenyl)ethanone
CID 114166217

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid (CID 130874083) is 3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid?
The InChIKey is VSXJDWFWEQJAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2O3/c10-5-1-2-6(11)4(8(5)12)3-7(13)9(14)15/h1-2H,3H2,(H,14,15).
What are the key properties of 3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid?
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid has a molecular weight of 279.04 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid is sourced from PubChem (CID 130874083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).