4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid

C13H17FN2O2 — CID 28604489

IUPAC4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
SMILESCCN1CCN(c2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C13H17FN2O2/c1-2-15-5-7-16(8-6-15)12-4-3-10(13(17)18)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKeyBTXIKPBSGDQSNX-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.67
Rot. Bonds3

About 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid

4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid (PubChem CID 28604489) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
PubChem CID28604489
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
SMILESCCN1CCN(c2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C13H17FN2O2/c1-2-15-5-7-16(8-6-15)12-4-3-10(13(17)18)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKeyBTXIKPBSGDQSNX-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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Related Compounds

4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119357271
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
CID 129414757
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
CID 126789713
3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(4-ethylpiperazin-1-yl)-3-fluorobenzamide
CID 119574006
(5-amino-1,3-dihydropyrazol-2-yl)-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone
CID 154775981
4-(4-ethoxypiperidin-1-yl)-3-fluorobenzoic acid
CID 61220908
4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 63190369
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(4-ethylpiperazin-1-yl)-3-fluorobenzamide
CID 119598813
4-(4-ethylpiperazin-1-yl)-3-fluoro-N-piperidin-3-ylbenzamide;dihydrochloride
CID 119426574

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid (CID 28604489) is 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid is CCN1CCN(c2ccc(C(=O)O)cc2F)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid?
The InChIKey is BTXIKPBSGDQSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-2-15-5-7-16(8-6-15)12-4-3-10(13(17)18)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H,17,18).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid?
4-(4-ethylpiperazin-1-yl)-3-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 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 28604489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).