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

C23H33Cl2FN2O2 — CID 20978251

IUPAC1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride
SMILESCC(OCCc1ccccc1)N1CCN(CCC(O)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C23H31FN2O2.2ClH/c1-19(28-18-12-20-5-3-2-4-6-20)26-16-14-25(15-17-26)13-11-23(27)21-7-9-22(24)10-8-21;;/h2-10,19,23,27H,11-18H2,1H3;2*1H
InChIKeyXITHQQCQGHWWGR-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.32
Rot. Bonds9

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

1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride (PubChem CID 20978251) has the molecular formula C23H33Cl2FN2O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride
PubChem CID20978251
Molecular FormulaC23H33Cl2FN2O2
Molecular Weight459.43 g/mol
Exact Mass458.19
IUPAC Name1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride
SMILESCC(OCCc1ccccc1)N1CCN(CCC(O)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C23H31FN2O2.2ClH/c1-19(28-18-12-20-5-3-2-4-6-20)26-16-14-25(15-17-26)13-11-23(27)21-7-9-22(24)10-8-21;;/h2-10,19,23,27H,11-18H2,1H3;2*1H
InChIKeyXITHQQCQGHWWGR-UHFFFAOYSA-N
XLogP4.32
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride (CID 20978251) is 1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride is CC(OCCc1ccccc1)N1CCN(CCC(O)c2ccc(F)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride?
The InChIKey is XITHQQCQGHWWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2.2ClH/c1-19(28-18-12-20-5-3-2-4-6-20)26-16-14-25(15-17-26)13-11-23(27)21-7-9-22(24)10-8-21;;/h2-10,19,23,27H,11-18H2,1H3;2*1H.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride?
1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride has a molecular weight of 459.43 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[1-(2-phenylethoxy)ethyl]piperazin-1-yl]propan-1-ol;dihydrochloride is sourced from PubChem (CID 20978251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).