4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid

C16H16FNO2 — CID 21437976

IUPAC4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid
SMILESNc1ccc(-c2ccc(CCCC(=O)O)cc2)c(F)c1
InChIInChI=1S/C16H16FNO2/c17-15-10-13(18)8-9-14(15)12-6-4-11(5-7-12)2-1-3-16(19)20/h4-10H,1-3,18H2,(H,19,20)
InChIKeyKGUJGPMQGBFEPK-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.48
Rot. Bonds5

About 4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid

4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid (PubChem CID 21437976) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid
PubChem CID21437976
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid
SMILESNc1ccc(-c2ccc(CCCC(=O)O)cc2)c(F)c1
InChIInChI=1S/C16H16FNO2/c17-15-10-13(18)8-9-14(15)12-6-4-11(5-7-12)2-1-3-16(19)20/h4-10H,1-3,18H2,(H,19,20)
InChIKeyKGUJGPMQGBFEPK-UHFFFAOYSA-N
XLogP3.48
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic 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-(4-amino-2-fluorophenyl)phenyl]butanoic acid?
The IUPAC name of 4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid (CID 21437976) is 4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid is Nc1ccc(-c2ccc(CCCC(=O)O)cc2)c(F)c1.
What is the InChIKey of 4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid?
The InChIKey is KGUJGPMQGBFEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c17-15-10-13(18)8-9-14(15)12-6-4-11(5-7-12)2-1-3-16(19)20/h4-10H,1-3,18H2,(H,19,20).
What are the key properties of 4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid?
4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-2-fluorophenyl)phenyl]butanoic acid is sourced from PubChem (CID 21437976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).