2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid

C9H7F2NO3 — CID 18700465

IUPAC2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid
SMILESNC(C(=O)O)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C9H7F2NO3/c10-4-1-2-5(6(11)3-4)8(13)7(12)9(14)15/h1-3,7H,12H2,(H,14,15)
InChIKeyAUQMZJHCCVBOMK-UHFFFAOYSA-N
MW215.16 g/mol
LogP0.56
Rot. Bonds3

About 2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid

2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid (PubChem CID 18700465) has the molecular formula C9H7F2NO3 and a molecular weight of 215.16 g/mol. Its IUPAC name is 2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid
PubChem CID18700465
Molecular FormulaC9H7F2NO3
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Name2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid
SMILESNC(C(=O)O)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C9H7F2NO3/c10-4-1-2-5(6(11)3-4)8(13)7(12)9(14)15/h1-3,7H,12H2,(H,14,15)
InChIKeyAUQMZJHCCVBOMK-UHFFFAOYSA-N
XLogP0.56
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorobenzoyl)propanedioic acid
CID 19379743
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
2-amino-1-(2,4-difluorophenyl)pent-4-en-1-one
CID 116606900
3-amino-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrate
CID 170876365
2,4-difluorobenzamide;dihydrochloride
CID 22032026
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
2-(2,4-difluorobenzoyl)propanedioate
CID 19379742
2,4-difluorobenzoyl bromide
CID 87349807
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
2,3-dibromo-1-(2,4-difluorophenyl)propan-1-one
CID 130136876
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
(Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 22400699

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid (CID 18700465) is 2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid is NC(C(=O)O)C(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid?
The InChIKey is AUQMZJHCCVBOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO3/c10-4-1-2-5(6(11)3-4)8(13)7(12)9(14)15/h1-3,7H,12H2,(H,14,15).
What are the key properties of 2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid?
2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid has a molecular weight of 215.16 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid is sourced from PubChem (CID 18700465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).