3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid

C10H9F2NO3 — CID 114896864

IUPAC3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C10H9F2NO3/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)
InChIKeyBBKPOIDRIAESSR-UHFFFAOYSA-N
MW229.18 g/mol
LogP1.62
Rot. Bonds3

About 3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid

3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 114896864) has the molecular formula C10H9F2NO3 and a molecular weight of 229.18 g/mol. Its IUPAC name is 3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
PubChem CID114896864
Molecular FormulaC10H9F2NO3
Molecular Weight229.18 g/mol
Exact Mass229.06
IUPAC Name3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C10H9F2NO3/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)
InChIKeyBBKPOIDRIAESSR-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 51.62
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-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114898654
3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897829
3-(4-fluoro-3-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114899105
3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 67508161
2-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)propanamide
CID 51248549
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099
4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
2-cyclopropyl-N-(3,4-difluorophenyl)propanamide
CID 110428971
(2S)-N-(3,4-difluorophenyl)-2-phenylsulfanylpropanamide
CID 970786
(2S)-N-(3,4-difluorophenyl)-2-phenoxypropanamide
CID 670052
N-(3,4-difluorophenyl)-2,2-diphenylacetamide
CID 887699
2-(3,4-difluoroanilino)-N-phenylpropanamide
CID 43088769

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid (CID 114896864) is 3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is BBKPOIDRIAESSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3/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-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid?
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 229.18 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114896864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).