3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid

C11H11BrFNO3 — CID 82821308

IUPAC3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C11H11BrFNO3/c1-11(2,10(16)17)9(15)14-6-3-4-7(12)8(13)5-6/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyXCJSGTSDYRJEMR-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.64
Rot. Bonds3

About 3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid

3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821308) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is 3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821308
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Name3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C11H11BrFNO3/c1-11(2,10(16)17)9(15)14-6-3-4-7(12)8(13)5-6/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyXCJSGTSDYRJEMR-UHFFFAOYSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
CID 65435769
N-(4-bromo-3-fluorophenyl)-3-chloro-2,2-dimethylpropanamide
CID 65436510
N-(4-bromo-3-fluorophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 114037844
N,N'-bis(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970184
N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide
CID 114292368
3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 10681593
3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114898654
1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
CID 171854849
methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine
CID 159991921
(2S)-N-(4-bromo-3-fluorophenyl)-3-(4-bromophenoxy)-2-hydroxy-2-methylpropanamide
CID 59129777
N'-(4-bromo-3-methylphenyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108967197
3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid
CID 65435226

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid (CID 82821308) is 3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)Nc1ccc(Br)c(F)c1.
What is the InChIKey of 3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is XCJSGTSDYRJEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-11(2,10(16)17)9(15)14-6-3-4-7(12)8(13)5-6/h3-5H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid?
3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 304.12 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).