1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride

C21H29Cl2FN2O2 — CID 2770619

IUPAC1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCCc1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H27FN2O2.2ClH/c1-2-17-7-9-19(10-8-17)26-16-18(25)15-23-11-13-24(14-12-23)21-6-4-3-5-20(21)22;;/h3-10,18,25H,2,11-16H2,1H3;2*1H
InChIKeySLRLLRGDZCJHQH-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.79
Rot. Bonds7

About 1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride

1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 2770619) has the molecular formula C21H29Cl2FN2O2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID2770619
Molecular FormulaC21H29Cl2FN2O2
Molecular Weight431.38 g/mol
Exact Mass430.16
IUPAC Name1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCCc1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H27FN2O2.2ClH/c1-2-17-7-9-19(10-8-17)26-16-18(25)15-23-11-13-24(14-12-23)21-6-4-3-5-20(21)22;;/h3-10,18,25H,2,11-16H2,1H3;2*1H
InChIKeySLRLLRGDZCJHQH-UHFFFAOYSA-N
XLogP3.79
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol
CID 1039014
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
1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 16800906
(2R)-1-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988
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
1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53351867
(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
4-[(2S)-3-[4-(4-ethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenol
CID 70254082

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 2770619) is 1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is CCc1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1.Cl.Cl.
What is the InChIKey of 1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is SLRLLRGDZCJHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2.2ClH/c1-2-17-7-9-19(10-8-17)26-16-18(25)15-23-11-13-24(14-12-23)21-6-4-3-5-20(21)22;;/h3-10,18,25H,2,11-16H2,1H3;2*1H.
What are the key properties of 1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 431.38 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 2770619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).