1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride

C23H32ClFN2O2 — CID 126476542

IUPAC1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCC(C)(C)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C23H31FN2O2.ClH/c1-23(2,3)21-6-4-5-7-22(21)28-17-20(27)16-25-12-14-26(15-13-25)19-10-8-18(24)9-11-19;/h4-11,20,27H,12-17H2,1-3H3;1H
InChIKeyHGSJVACVKKIDNH-UHFFFAOYSA-N
MW422.97 g/mol
LogP4.11
Rot. Bonds6

About 1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride

1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride (PubChem CID 126476542) has the molecular formula C23H32ClFN2O2 and a molecular weight of 422.97 g/mol. Its IUPAC name is 1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
PubChem CID126476542
Molecular FormulaC23H32ClFN2O2
Molecular Weight422.97 g/mol
Exact Mass422.21
IUPAC Name1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCC(C)(C)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C23H31FN2O2.ClH/c1-23(2,3)21-6-4-5-7-22(21)28-17-20(27)16-25-12-14-26(15-13-25)19-10-8-18(24)9-11-19;/h4-11,20,27H,12-17H2,1-3H3;1H
InChIKeyHGSJVACVKKIDNH-UHFFFAOYSA-N
XLogP4.11
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.97
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217443
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770383
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 8669464
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 92946315
[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 10598951
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol;dihydrochloride
CID 10347548
1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 45283643
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589230
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
(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-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride (CID 126476542) is 1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride is CC(C)(C)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The InChIKey is HGSJVACVKKIDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2.ClH/c1-23(2,3)21-6-4-5-7-22(21)28-17-20(27)16-25-12-14-26(15-13-25)19-10-8-18(24)9-11-19;/h4-11,20,27H,12-17H2,1-3H3;1H.
What are the key properties of 1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride has a molecular weight of 422.97 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 126476542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).