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

C20H26Cl3FN2O2 — CID 2770432

IUPAC1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCc1cc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)ccc1Cl.Cl.Cl
InChIInChI=1S/C20H24ClFN2O2.2ClH/c1-15-12-19(6-7-20(15)21)26-14-18(25)13-23-8-10-24(11-9-23)17-4-2-16(22)3-5-17;;/h2-7,12,18,25H,8-11,13-14H2,1H3;2*1H
InChIKeyFXWYPPQNFAYMBR-UHFFFAOYSA-N
MW451.80 g/mol
LogP4.19
Rot. Bonds6

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

1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 2770432) has the molecular formula C20H26Cl3FN2O2 and a molecular weight of 451.80 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID2770432
Molecular FormulaC20H26Cl3FN2O2
Molecular Weight451.80 g/mol
Exact Mass450.10
IUPAC Name1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCc1cc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)ccc1Cl.Cl.Cl
InChIInChI=1S/C20H24ClFN2O2.2ClH/c1-15-12-19(6-7-20(15)21)26-14-18(25)13-23-8-10-24(11-9-23)17-4-2-16(22)3-5-17;;/h2-7,12,18,25H,8-11,13-14H2,1H3;2*1H
InChIKeyFXWYPPQNFAYMBR-UHFFFAOYSA-N
XLogP4.19
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.80
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770617
1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 2770407
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
(2R)-1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 737301
1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2770406
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7195398
(2S)-1-(4-chloro-3-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7025257
(2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol
CID 34886928
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride
CID 2920048
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 2770432) is 1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is Cc1cc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)ccc1Cl.Cl.Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is FXWYPPQNFAYMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O2.2ClH/c1-15-12-19(6-7-20(15)21)26-14-18(25)13-23-8-10-24(11-9-23)17-4-2-16(22)3-5-17;;/h2-7,12,18,25H,8-11,13-14H2,1H3;2*1H.
What are the key properties of 1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 451.80 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 2770432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).