1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride

C14H20ClFN2O2 — CID 70607855

IUPAC1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride
SMILESCCC(OC(=O)c1ccc(F)cc1)N1CCNCC1.Cl
InChIInChI=1S/C14H19FN2O2.ClH/c1-2-13(17-9-7-16-8-10-17)19-14(18)11-3-5-12(15)6-4-11;/h3-6,13,16H,2,7-10H2,1H3;1H
InChIKeyIILJRCDXKBEBPD-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.05
Rot. Bonds4

About 1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride

1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride (PubChem CID 70607855) has the molecular formula C14H20ClFN2O2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Name1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride
PubChem CID70607855
Molecular FormulaC14H20ClFN2O2
Molecular Weight302.78 g/mol
Exact Mass302.12
IUPAC Name1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride
SMILESCCC(OC(=O)c1ccc(F)cc1)N1CCNCC1.Cl
InChIInChI=1S/C14H19FN2O2.ClH/c1-2-13(17-9-7-16-8-10-17)19-14(18)11-3-5-12(15)6-4-11;/h3-6,13,16H,2,7-10H2,1H3;1H
InChIKeyIILJRCDXKBEBPD-UHFFFAOYSA-N
XLogP2.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 530958
1-[(1R)-1-(4-fluorophenyl)propyl]piperazine
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CID 23616853
ethyl 4-fluorobenzoate;hydrochloride
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[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate
CID 755785
1-(4-fluorophenyl)-2-piperazin-1-ylethanone
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CID 844363
1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305031
1-[(1S)-1-(2,5-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171277042
2-amino-1-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
CID 67792210
1-[(1S)-1-(2,5-difluorophenyl)-2-methylbutyl]piperazine
CID 171305268
piperidin-4-yl 4-fluorobenzoate
CID 22921983

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride?
The IUPAC name of 1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride (CID 70607855) is 1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride.
What is the SMILES notation for 1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride?
The canonical SMILES for 1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride is CCC(OC(=O)c1ccc(F)cc1)N1CCNCC1.Cl.
What is the InChIKey of 1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride?
The InChIKey is IILJRCDXKBEBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2.ClH/c1-2-13(17-9-7-16-8-10-17)19-14(18)11-3-5-12(15)6-4-11;/h3-6,13,16H,2,7-10H2,1H3;1H.
What are the key properties of 1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride?
1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride has a molecular weight of 302.78 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylpropyl 4-fluorobenzoate;hydrochloride is sourced from PubChem (CID 70607855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).