4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid

C13H16FN3O3 — CID 61157931

IUPAC4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid
SMILESO=C(CN1CCNCC1)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H16FN3O3/c14-9-1-2-10(13(19)20)11(7-9)16-12(18)8-17-5-3-15-4-6-17/h1-2,7,15H,3-6,8H2,(H,16,18)(H,19,20)
InChIKeyNKUGWPRFZVCIEI-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.37
Rot. Bonds4

About 4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid

4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid (PubChem CID 61157931) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid
PubChem CID61157931
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid
SMILESO=C(CN1CCNCC1)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H16FN3O3/c14-9-1-2-10(13(19)20)11(7-9)16-12(18)8-17-5-3-15-4-6-17/h1-2,7,15H,3-6,8H2,(H,16,18)(H,19,20)
InChIKeyNKUGWPRFZVCIEI-UHFFFAOYSA-N
XLogP0.37
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838706
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid
CID 62839797
2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid
CID 18929235
4-fluoro-2-(piperidine-4-carbonylamino)benzoic acid
CID 61157573
2,4-difluoro-5-[(2-piperazin-1-ylacetyl)amino]benzamide
CID 60849658
4-fluoro-2-[(2-piperidin-3-ylacetyl)amino]benzoic acid
CID 62675630
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 62838704
3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
CID 10416194
N-(2,5-difluorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 60642566
4-fluoro-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]benzoic acid
CID 43358586
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 62833287

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid?
The IUPAC name of 4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid (CID 61157931) is 4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid is O=C(CN1CCNCC1)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid?
The InChIKey is NKUGWPRFZVCIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c14-9-1-2-10(13(19)20)11(7-9)16-12(18)8-17-5-3-15-4-6-17/h1-2,7,15H,3-6,8H2,(H,16,18)(H,19,20).
What are the key properties of 4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid?
4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid has a molecular weight of 281.29 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 61157931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).