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

C18H19FN2O2 — CID 28801028

IUPAC4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
SMILESO=C([O-])c1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C18H19FN2O2/c19-17-4-2-1-3-15(17)13-20-9-11-21(12-10-20)16-7-5-14(6-8-16)18(22)23/h1-8H,9-13H2,(H,22,23)
InChIKeyWQIRBOHJTAEWBP-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.09
Rot. Bonds4

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

4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate (PubChem CID 28801028) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate.

Molecular Properties

Compound Name4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
PubChem CID28801028
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
SMILESO=C([O-])c1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C18H19FN2O2/c19-17-4-2-1-3-15(17)13-20-9-11-21(12-10-20)16-7-5-14(6-8-16)18(22)23/h1-8H,9-13H2,(H,22,23)
InChIKeyWQIRBOHJTAEWBP-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

N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide
CID 6965904
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 7013726
3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide
CID 2213937
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801040
5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide
CID 2213842
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754589
[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone
CID 9467028
4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate
CID 28801107
[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 4742783
1-[(2-fluorophenyl)methyl]azocan-1-ium
CID 7446378
1-[(2-fluorophenyl)methyl]azepan-1-ium
CID 7439813

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate?
The IUPAC name of 4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate (CID 28801028) is 4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate.
What is the SMILES notation for 4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate?
The canonical SMILES for 4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate is O=C([O-])c1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1.
What is the InChIKey of 4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate?
The InChIKey is WQIRBOHJTAEWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c19-17-4-2-1-3-15(17)13-20-9-11-21(12-10-20)16-7-5-14(6-8-16)18(22)23/h1-8H,9-13H2,(H,22,23).
What are the key properties of 4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate?
4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]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)methyl]piperazin-4-ium-1-yl]benzoate is sourced from PubChem (CID 28801028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).