2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid

C9H6BrFO3 — CID 117406309

IUPAC2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid
SMILESCc1c(Br)cc(F)cc1C(=O)C(=O)O
InChIInChI=1S/C9H6BrFO3/c1-4-6(8(12)9(13)14)2-5(11)3-7(4)10/h2-3H,1H3,(H,13,14)
InChIKeyZIKDVXBGEIFZAM-UHFFFAOYSA-N
MW261.05 g/mol
LogP2.16
Rot. Bonds2

About 2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid

2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid (PubChem CID 117406309) has the molecular formula C9H6BrFO3 and a molecular weight of 261.05 g/mol. Its IUPAC name is 2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid
PubChem CID117406309
Molecular FormulaC9H6BrFO3
Molecular Weight261.05 g/mol
Exact Mass259.95
IUPAC Name2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid
SMILESCc1c(Br)cc(F)cc1C(=O)C(=O)O
InChIInChI=1S/C9H6BrFO3/c1-4-6(8(12)9(13)14)2-5(11)3-7(4)10/h2-3H,1H3,(H,13,14)
InChIKeyZIKDVXBGEIFZAM-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.05
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid
CID 117469922
1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117462812
3-bromo-5-fluoro-2-methylphenol;ethane
CID 156879236
2-(2-ethyl-5-fluoro-3-methoxyphenyl)-2-oxoacetic acid
CID 117324853
3-(3-bromo-5-fluoro-2-methylphenyl)-3-methylbutanoic acid
CID 117466909
2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid
CID 117337071
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
1-(3-bromo-5-fluoro-2-iodophenyl)ethanone
CID 131366424
2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid
CID 117322086
2,3-dibromo-5-fluorobenzamide
CID 119023969
2-(2-chloro-5-fluorophenyl)-2-oxoacetic acid
CID 117291128
3-bromo-5-fluoro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 138026371

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid (CID 117406309) is 2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid is Cc1c(Br)cc(F)cc1C(=O)C(=O)O.
What is the InChIKey of 2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid?
The InChIKey is ZIKDVXBGEIFZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO3/c1-4-6(8(12)9(13)14)2-5(11)3-7(4)10/h2-3H,1H3,(H,13,14).
What are the key properties of 2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid?
2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid has a molecular weight of 261.05 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117406309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).