3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid

C10H9BrFNO3 — CID 114898654

IUPAC3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C10H9BrFNO3/c1-5(10(15)16)9(14)13-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyNVZWPOCJFXFXMJ-UHFFFAOYSA-N
MW290.09 g/mol
LogP2.25
Rot. Bonds3

About 3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid

3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 114898654) has the molecular formula C10H9BrFNO3 and a molecular weight of 290.09 g/mol. Its IUPAC name is 3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid
PubChem CID114898654
Molecular FormulaC10H9BrFNO3
Molecular Weight290.09 g/mol
Exact Mass288.97
IUPAC Name3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C10H9BrFNO3/c1-5(10(15)16)9(14)13-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyNVZWPOCJFXFXMJ-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 52.25
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-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864
2-amino-N-(4-bromo-3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119280061
3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 67508161
3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897829
3-(4-fluoro-3-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114899105
(2S)-2-amino-N-(4-bromo-3-fluorophenyl)-3-methylpentanamide
CID 65437911
2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid
CID 103252685
N-(4-bromo-3-fluorophenyl)-4-methylpentanamide
CID 65437614
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821308
1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
CID 171854849

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid (CID 114898654) is 3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1ccc(Br)c(F)c1.
What is the InChIKey of 3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is NVZWPOCJFXFXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO3/c1-5(10(15)16)9(14)13-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid?
3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 290.09 g/mol, XLogP of 2.25, 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-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).