3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate

C14H19FN2O2 — CID 28604475

IUPAC3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate
SMILESCCC[NH+]1CCN(c2ccc(C(=O)[O-])cc2F)CC1
InChIInChI=1S/C14H19FN2O2/c1-2-5-16-6-8-17(9-7-16)13-4-3-11(14(18)19)10-12(13)15/h3-4,10H,2,5-9H2,1H3,(H,18,19)
InChIKeyHVZUNVCRZPGWMF-UHFFFAOYSA-N
MW266.32 g/mol
LogP-0.70
Rot. Bonds4

About 3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate

3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate (PubChem CID 28604475) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate.

Molecular Properties

Compound Name3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate
PubChem CID28604475
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate
SMILESCCC[NH+]1CCN(c2ccc(C(=O)[O-])cc2F)CC1
InChIInChI=1S/C14H19FN2O2/c1-2-5-16-6-8-17(9-7-16)13-4-3-11(14(18)19)10-12(13)15/h3-4,10H,2,5-9H2,1H3,(H,18,19)
InChIKeyHVZUNVCRZPGWMF-UHFFFAOYSA-N
XLogP-0.70
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 7013726
[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone
CID 5070114
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
1-(3-fluoro-4-morpholin-4-ylphenyl)butan-1-one
CID 723653
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
(E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 8684847
1-[4-(2-fluoro-4-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 673155
N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide
CID 9179951
3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
CID 9299011
N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]pyridine-2-carboxamide
CID 9015567
4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate
CID 28801107
4-(4-ethoxypiperidin-1-yl)-3-fluorobenzoic acid
CID 61220908

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate?
The IUPAC name of 3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate (CID 28604475) is 3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate.
What is the SMILES notation for 3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate?
The canonical SMILES for 3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate is CCC[NH+]1CCN(c2ccc(C(=O)[O-])cc2F)CC1.
What is the InChIKey of 3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate?
The InChIKey is HVZUNVCRZPGWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-2-5-16-6-8-17(9-7-16)13-4-3-11(14(18)19)10-12(13)15/h3-4,10H,2,5-9H2,1H3,(H,18,19).
What are the key properties of 3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate?
3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate has a molecular weight of 266.32 g/mol, XLogP of -0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate is sourced from PubChem (CID 28604475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).