azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid

C18H22FN3O2 — CID 174394059

IUPACazane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid
SMILESN.O=C(O)c1c(F)cccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19FN2O2.H3N/c19-15-7-4-8-16(17(15)18(22)23)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14;/h1-8H,9-13H2,(H,22,23);1H3
InChIKeyRDVQBLYLBNBXMR-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.01
Rot. Bonds4

About azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid

azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid (PubChem CID 174394059) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid.

Molecular Properties

Compound Nameazane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid
PubChem CID174394059
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Nameazane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid
SMILESN.O=C(O)c1c(F)cccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19FN2O2.H3N/c19-15-7-4-8-16(17(15)18(22)23)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14;/h1-8H,9-13H2,(H,22,23);1H3
InChIKeyRDVQBLYLBNBXMR-UHFFFAOYSA-N
XLogP3.01
TPSA78.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid
CID 79522441
2-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]ethanamine
CID 95506080
1-benzyl-4-(2,3,4-trifluorophenyl)piperazine
CID 110452591
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide
CID 37251039
1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865
2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzoic acid
CID 79515634
N-benzyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methylbenzamide
CID 46043371
[2-(4-benzylpiperazin-1-yl)phenyl]methanol
CID 2741998
N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-2,6-difluorobenzamide
CID 42590040
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-(4-bromo-2-fluorophenyl)piperazine
CID 130302892
N-[2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide;hydrochloride
CID 174377053

Frequently Asked Questions

What is the IUPAC name of azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid?
The IUPAC name of azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid (CID 174394059) is azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid.
What is the SMILES notation for azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid?
The canonical SMILES for azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid is N.O=C(O)c1c(F)cccc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid?
The InChIKey is RDVQBLYLBNBXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2.H3N/c19-15-7-4-8-16(17(15)18(22)23)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14;/h1-8H,9-13H2,(H,22,23);1H3.
What are the key properties of azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid?
azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid has a molecular weight of 331.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid is sourced from PubChem (CID 174394059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).