5-fluoro-2-piperazin-1-ylbenzoic acid

C11H13FN2O2 — CID 56972845

IUPAC5-fluoro-2-piperazin-1-ylbenzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CCNCC1
InChIInChI=1S/C11H13FN2O2/c12-8-1-2-10(9(7-8)11(15)16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2,(H,15,16)
InChIKeyYFHIYLRCMPTEGK-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.93
Rot. Bonds2

About 5-fluoro-2-piperazin-1-ylbenzoic acid

5-fluoro-2-piperazin-1-ylbenzoic acid (PubChem CID 56972845) has the molecular formula C11H13FN2O2 and a molecular weight of 224.24 g/mol. Its IUPAC name is 5-fluoro-2-piperazin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-fluoro-2-piperazin-1-ylbenzoic acid
PubChem CID56972845
Molecular FormulaC11H13FN2O2
Molecular Weight224.24 g/mol
Exact Mass224.10
IUPAC Name5-fluoro-2-piperazin-1-ylbenzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CCNCC1
InChIInChI=1S/C11H13FN2O2/c12-8-1-2-10(9(7-8)11(15)16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2,(H,15,16)
InChIKeyYFHIYLRCMPTEGK-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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-piperazin-1-ylbenzoic acid?
The IUPAC name of 5-fluoro-2-piperazin-1-ylbenzoic acid (CID 56972845) is 5-fluoro-2-piperazin-1-ylbenzoic acid.
What is the SMILES notation for 5-fluoro-2-piperazin-1-ylbenzoic acid?
The canonical SMILES for 5-fluoro-2-piperazin-1-ylbenzoic acid is O=C(O)c1cc(F)ccc1N1CCNCC1.
What is the InChIKey of 5-fluoro-2-piperazin-1-ylbenzoic acid?
The InChIKey is YFHIYLRCMPTEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c12-8-1-2-10(9(7-8)11(15)16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2,(H,15,16).
What are the key properties of 5-fluoro-2-piperazin-1-ylbenzoic acid?
5-fluoro-2-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 5-fluoro-2-piperazin-1-ylbenzoic acid is sourced from PubChem (CID 56972845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).