1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride

C20H26Cl3FN2O2 — CID 2920048

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(CC(O)COc2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H24ClFN2O2.2ClH/c1-15-2-3-16(21)12-20(15)24-10-8-23(9-11-24)13-18(25)14-26-19-6-4-17(22)5-7-19;;/h2-7,12,18,25H,8-11,13-14H2,1H3;2*1H
InChIKeyAMSUHQMNKXGJFO-UHFFFAOYSA-N
MW451.80 g/mol
LogP4.19
Rot. Bonds6

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride (PubChem CID 2920048) has the molecular formula C20H26Cl3FN2O2 and a molecular weight of 451.80 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride
PubChem CID2920048
Molecular FormulaC20H26Cl3FN2O2
Molecular Weight451.80 g/mol
Exact Mass450.10
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(CC(O)COc2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H24ClFN2O2.2ClH/c1-15-2-3-16(21)12-20(15)24-10-8-23(9-11-24)13-18(25)14-26-19-6-4-17(22)5-7-19;;/h2-7,12,18,25H,8-11,13-14H2,1H3;2*1H
InChIKeyAMSUHQMNKXGJFO-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

(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 1325536
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride
CID 16806894
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 30930129
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride
CID 2920021
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 2920022
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 30930085
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride
CID 16832245
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethoxypropan-2-ol
CID 3733106
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
1-(4-chloro-3-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770617

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride (CID 2920048) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride is Cc1ccc(Cl)cc1N1CCN(CC(O)COc2ccc(F)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride?
The InChIKey is AMSUHQMNKXGJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O2.2ClH/c1-15-2-3-16(21)12-20(15)24-10-8-23(9-11-24)13-18(25)14-26-19-6-4-17(22)5-7-19;;/h2-7,12,18,25H,8-11,13-14H2,1H3;2*1H.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)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-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 2920048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).