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

C23H33Cl2FN2O2 — CID 2770611

IUPAC1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1.Cl.Cl
InChIInChI=1S/C23H31FN2O2.2ClH/c1-23(2,3)18-8-10-20(11-9-18)28-17-19(27)16-25-12-14-26(15-13-25)22-7-5-4-6-21(22)24;;/h4-11,19,27H,12-17H2,1-3H3;2*1H
InChIKeyLPUJPCAUTWWGRL-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.53
Rot. Bonds6

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

1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 2770611) has the molecular formula C23H33Cl2FN2O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID2770611
Molecular FormulaC23H33Cl2FN2O2
Molecular Weight459.43 g/mol
Exact Mass458.19
IUPAC Name1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1.Cl.Cl
InChIInChI=1S/C23H31FN2O2.2ClH/c1-23(2,3)18-8-10-20(11-9-18)28-17-19(27)16-25-12-14-26(15-13-25)22-7-5-4-6-21(22)24;;/h4-11,19,27H,12-17H2,1-3H3;2*1H
InChIKeyLPUJPCAUTWWGRL-UHFFFAOYSA-N
XLogP4.53
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenol
CID 29404375
1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770619
1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16807037
(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-(2-fluorophenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol
CID 1039014
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
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
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
(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

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 2770611) is 1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is CC(C)(C)c1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1.Cl.Cl.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is LPUJPCAUTWWGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2.2ClH/c1-23(2,3)18-8-10-20(11-9-18)28-17-19(27)16-25-12-14-26(15-13-25)22-7-5-4-6-21(22)24;;/h4-11,19,27H,12-17H2,1-3H3;2*1H.
What are the key properties of 1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 459.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 2770611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).