1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride

C21H26ClFN2O3 — CID 16800906

IUPAC1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1.Cl
InChIInChI=1S/C21H25FN2O3.ClH/c1-16(25)17-6-8-19(9-7-17)27-15-18(26)14-23-10-12-24(13-11-23)21-5-3-2-4-20(21)22;/h2-9,18,26H,10-15H2,1H3;1H
InChIKeyHFQOSZJTDXRQGE-UHFFFAOYSA-N
MW408.90 g/mol
LogP3.01
Rot. Bonds7

About 1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride

1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride (PubChem CID 16800906) has the molecular formula C21H26ClFN2O3 and a molecular weight of 408.90 g/mol. Its IUPAC name is 1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
PubChem CID16800906
Molecular FormulaC21H26ClFN2O3
Molecular Weight408.90 g/mol
Exact Mass408.16
IUPAC Name1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1.Cl
InChIInChI=1S/C21H25FN2O3.ClH/c1-16(25)17-6-8-19(9-7-17)27-15-18(26)14-23-10-12-24(13-11-23)21-5-3-2-4-20(21)22;/h2-9,18,26H,10-15H2,1H3;1H
InChIKeyHFQOSZJTDXRQGE-UHFFFAOYSA-N
XLogP3.01
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770619
1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770611
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 2132816
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol
CID 1039014
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
1-(4-chloro-3-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770617
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 126476541
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 28640274
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 1050588
(2R)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1289089
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride (CID 16800906) is 1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride is CC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1.Cl.
What is the InChIKey of 1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride?
The InChIKey is HFQOSZJTDXRQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3.ClH/c1-16(25)17-6-8-19(9-7-17)27-15-18(26)14-23-10-12-24(13-11-23)21-5-3-2-4-20(21)22;/h2-9,18,26H,10-15H2,1H3;1H.
What are the key properties of 1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride?
1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride has a molecular weight of 408.90 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 16800906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).