4-(4-aminophenyl)-3-fluorobenzoic acid

C13H10FNO2 — CID 166791377

IUPAC4-(4-aminophenyl)-3-fluorobenzoic acid
SMILESNc1ccc(-c2ccc(C(=O)O)cc2F)cc1
InChIInChI=1S/C13H10FNO2/c14-12-7-9(13(16)17)3-6-11(12)8-1-4-10(15)5-2-8/h1-7H,15H2,(H,16,17)
InChIKeyIPIRMXAFGHNISY-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.77
Rot. Bonds2

About 4-(4-aminophenyl)-3-fluorobenzoic acid

4-(4-aminophenyl)-3-fluorobenzoic acid (PubChem CID 166791377) has the molecular formula C13H10FNO2 and a molecular weight of 231.23 g/mol. Its IUPAC name is 4-(4-aminophenyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)-3-fluorobenzoic acid
PubChem CID166791377
Molecular FormulaC13H10FNO2
Molecular Weight231.23 g/mol
Exact Mass231.07
IUPAC Name4-(4-aminophenyl)-3-fluorobenzoic acid
SMILESNc1ccc(-c2ccc(C(=O)O)cc2F)cc1
InChIInChI=1S/C13H10FNO2/c14-12-7-9(13(16)17)3-6-11(12)8-1-4-10(15)5-2-8/h1-7H,15H2,(H,16,17)
InChIKeyIPIRMXAFGHNISY-UHFFFAOYSA-N
XLogP2.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-aminophenyl)-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

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(4-aminophenyl)-3-fluorobenzoic acid (CID 166791377) is 4-(4-aminophenyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(4-aminophenyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(4-aminophenyl)-3-fluorobenzoic acid is Nc1ccc(-c2ccc(C(=O)O)cc2F)cc1.
What is the InChIKey of 4-(4-aminophenyl)-3-fluorobenzoic acid?
The InChIKey is IPIRMXAFGHNISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2/c14-12-7-9(13(16)17)3-6-11(12)8-1-4-10(15)5-2-8/h1-7H,15H2,(H,16,17).
What are the key properties of 4-(4-aminophenyl)-3-fluorobenzoic acid?
4-(4-aminophenyl)-3-fluorobenzoic acid has a molecular weight of 231.23 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-3-fluorobenzoic acid is sourced from PubChem (CID 166791377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).