4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate

C18H19FN2O2 — CID 7013726

IUPAC4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH+]2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C18H19FN2O2/c19-16-3-1-2-4-17(16)21-11-9-20(10-12-21)13-14-5-7-15(8-6-14)18(22)23/h1-8H,9-13H2,(H,22,23)
InChIKeyLDNPTKKXAFMJPC-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.09
Rot. Bonds4

About 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate

4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate (PubChem CID 7013726) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
PubChem CID7013726
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH+]2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C18H19FN2O2/c19-16-3-1-2-4-17(16)21-11-9-20(10-12-21)13-14-5-7-15(8-6-14)18(22)23/h1-8H,9-13H2,(H,22,23)
InChIKeyLDNPTKKXAFMJPC-UHFFFAOYSA-N
XLogP0.09
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42234256
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801028
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42185100
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42229870
2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7047458
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate
CID 28604475
1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium
CID 7441107
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide
CID 8704618

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate (CID 7013726) is 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate is O=C([O-])c1ccc(C[NH+]2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The InChIKey is LDNPTKKXAFMJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c19-16-3-1-2-4-17(16)21-11-9-20(10-12-21)13-14-5-7-15(8-6-14)18(22)23/h1-8H,9-13H2,(H,22,23).
What are the key properties of 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate?
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate has a molecular weight of 314.36 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 7013726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).