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

C10H10FNO3 — CID 67508161

IUPAC3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C10H10FNO3/c1-6(10(14)15)9(13)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKeyATSDTXUOPKSWLF-UHFFFAOYSA-N
MW211.19 g/mol
LogP1.48
Rot. Bonds3

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

3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 67508161) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
PubChem CID67508161
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C10H10FNO3/c1-6(10(14)15)9(13)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKeyATSDTXUOPKSWLF-UHFFFAOYSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid (CID 67508161) is 3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is ATSDTXUOPKSWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3/c1-6(10(14)15)9(13)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid?
3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 211.19 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 67508161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).