2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid

C13H17FN2O2 — CID 79522441

IUPAC2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid
SMILESCCN1CCN(c2cccc(F)c2C(=O)O)CC1
InChIInChI=1S/C13H17FN2O2/c1-2-15-6-8-16(9-7-15)11-5-3-4-10(14)12(11)13(17)18/h3-5H,2,6-9H2,1H3,(H,17,18)
InChIKeyKLNBWLWRNLHIGP-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.67
Rot. Bonds3

About 2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid

2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid (PubChem CID 79522441) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid
PubChem CID79522441
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid
SMILESCCN1CCN(c2cccc(F)c2C(=O)O)CC1
InChIInChI=1S/C13H17FN2O2/c1-2-15-6-8-16(9-7-15)11-5-3-4-10(14)12(11)13(17)18/h3-5H,2,6-9H2,1H3,(H,17,18)
InChIKeyKLNBWLWRNLHIGP-UHFFFAOYSA-N
XLogP1.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid (CID 79522441) is 2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid is CCN1CCN(c2cccc(F)c2C(=O)O)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid?
The InChIKey is KLNBWLWRNLHIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-2-15-6-8-16(9-7-15)11-5-3-4-10(14)12(11)13(17)18/h3-5H,2,6-9H2,1H3,(H,17,18).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid?
2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid has a molecular weight of 252.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid is sourced from PubChem (CID 79522441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).