2-acetyl-3-amino-5-fluorobenzoic acid

C9H8FNO3 — CID 139491350

IUPAC2-acetyl-3-amino-5-fluorobenzoic acid
SMILESCC(=O)c1c(N)cc(F)cc1C(=O)O
InChIInChI=1S/C9H8FNO3/c1-4(12)8-6(9(13)14)2-5(10)3-7(8)11/h2-3H,11H2,1H3,(H,13,14)
InChIKeyFEXKSAISWCGSDB-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.31
Rot. Bonds2

About 2-acetyl-3-amino-5-fluorobenzoic acid

2-acetyl-3-amino-5-fluorobenzoic acid (PubChem CID 139491350) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 2-acetyl-3-amino-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-acetyl-3-amino-5-fluorobenzoic acid
PubChem CID139491350
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name2-acetyl-3-amino-5-fluorobenzoic acid
SMILESCC(=O)c1c(N)cc(F)cc1C(=O)O
InChIInChI=1S/C9H8FNO3/c1-4(12)8-6(9(13)14)2-5(10)3-7(8)11/h2-3H,11H2,1H3,(H,13,14)
InChIKeyFEXKSAISWCGSDB-UHFFFAOYSA-N
XLogP1.31
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-acetyl-3-amino-5-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-amino-5-fluorobenzoic acid?
The IUPAC name of 2-acetyl-3-amino-5-fluorobenzoic acid (CID 139491350) is 2-acetyl-3-amino-5-fluorobenzoic acid.
What is the SMILES notation for 2-acetyl-3-amino-5-fluorobenzoic acid?
The canonical SMILES for 2-acetyl-3-amino-5-fluorobenzoic acid is CC(=O)c1c(N)cc(F)cc1C(=O)O.
What is the InChIKey of 2-acetyl-3-amino-5-fluorobenzoic acid?
The InChIKey is FEXKSAISWCGSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-4(12)8-6(9(13)14)2-5(10)3-7(8)11/h2-3H,11H2,1H3,(H,13,14).
What are the key properties of 2-acetyl-3-amino-5-fluorobenzoic acid?
2-acetyl-3-amino-5-fluorobenzoic acid has a molecular weight of 197.16 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-amino-5-fluorobenzoic acid is sourced from PubChem (CID 139491350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).