3-fluoro-4-piperazin-1-ylbenzoic acid

C11H13FN2O2 — CID 53393787

IUPAC3-fluoro-4-piperazin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C11H13FN2O2/c12-9-7-8(11(15)16)1-2-10(9)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2,(H,15,16)
InChIKeyNAORNMGYSGBIFZ-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.93
Rot. Bonds2

About 3-fluoro-4-piperazin-1-ylbenzoic acid

3-fluoro-4-piperazin-1-ylbenzoic acid (PubChem CID 53393787) has the molecular formula C11H13FN2O2 and a molecular weight of 224.24 g/mol. Its IUPAC name is 3-fluoro-4-piperazin-1-ylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-piperazin-1-ylbenzoic acid
PubChem CID53393787
Molecular FormulaC11H13FN2O2
Molecular Weight224.24 g/mol
Exact Mass224.10
IUPAC Name3-fluoro-4-piperazin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C11H13FN2O2/c12-9-7-8(11(15)16)1-2-10(9)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2,(H,15,16)
InChIKeyNAORNMGYSGBIFZ-UHFFFAOYSA-N
XLogP0.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-piperazin-1-ylbenzoic 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 3-fluoro-4-piperazin-1-ylbenzoic acid?
The IUPAC name of 3-fluoro-4-piperazin-1-ylbenzoic acid (CID 53393787) is 3-fluoro-4-piperazin-1-ylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-piperazin-1-ylbenzoic acid?
The canonical SMILES for 3-fluoro-4-piperazin-1-ylbenzoic acid is O=C(O)c1ccc(N2CCNCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-piperazin-1-ylbenzoic acid?
The InChIKey is NAORNMGYSGBIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c12-9-7-8(11(15)16)1-2-10(9)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2,(H,15,16).
What are the key properties of 3-fluoro-4-piperazin-1-ylbenzoic acid?
3-fluoro-4-piperazin-1-ylbenzoic acid has a molecular weight of 224.24 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-piperazin-1-ylbenzoic acid is sourced from PubChem (CID 53393787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).