4-amino-3-fluorobenzoic acid

C7H6FNO2 — CID 9971

IUPAC4-amino-3-fluorobenzoic acid
SMILESNc1ccc(C(=O)O)cc1F
InChIInChI=1S/C7H6FNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
InChIKeyJSKXHTHMCCDEGD-UHFFFAOYSA-N
MW155.13 g/mol
LogP1.11
Rot. Bonds1

About 4-amino-3-fluorobenzoic acid

4-amino-3-fluorobenzoic acid (PubChem CID 9971) has the molecular formula C7H6FNO2 and a molecular weight of 155.13 g/mol. Its IUPAC name is 4-amino-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-amino-3-fluorobenzoic acid
PubChem CID9971
Molecular FormulaC7H6FNO2
Molecular Weight155.13 g/mol
Exact Mass155.04
IUPAC Name4-amino-3-fluorobenzoic acid
SMILESNc1ccc(C(=O)O)cc1F
InChIInChI=1S/C7H6FNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
InChIKeyJSKXHTHMCCDEGD-UHFFFAOYSA-N
XLogP1.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-amino-3-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

Related Compounds

Anthranilic Acid
CID 227
4-Aminobenzoic Acid
CID 978
Benzocaine
CID 2337
Butyl 4-aminobenzoate
CID 2482
4-Nitrobenzoic Acid
CID 6108
Risocaine
CID 7174
Isobutamben
CID 7176
3-Aminobenzoic Acid
CID 7419
p-Acetamidobenzoic acid
CID 19266
Aminobenzoate Potassium
CID 23663628
Sodium 4-aminobenzoate
CID 517441
4-(Dimethylamino)benzoic acid
CID 12092

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluorobenzoic acid?
The IUPAC name of 4-amino-3-fluorobenzoic acid (CID 9971) is 4-amino-3-fluorobenzoic acid.
What is the SMILES notation for 4-amino-3-fluorobenzoic acid?
The canonical SMILES for 4-amino-3-fluorobenzoic acid is Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-amino-3-fluorobenzoic acid?
The InChIKey is JSKXHTHMCCDEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11).
What are the key properties of 4-amino-3-fluorobenzoic acid?
4-amino-3-fluorobenzoic acid has a molecular weight of 155.13 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluorobenzoic acid is sourced from PubChem (CID 9971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).