1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride

C21H31ClF4N2O3 — CID 141189376

IUPAC1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride
SMILESCC(CCCCCC(=O)N1CCN(CCOc2ccc(F)cc2)CC1)OC(F)(F)F.Cl
InChIInChI=1S/C21H30F4N2O3.ClH/c1-17(30-21(23,24)25)5-3-2-4-6-20(28)27-13-11-26(12-14-27)15-16-29-19-9-7-18(22)8-10-19;/h7-10,17H,2-6,11-16H2,1H3;1H
InChIKeyHTSQFEYDTBTPFX-UHFFFAOYSA-N
MW470.94 g/mol
LogP4.65
Rot. Bonds11

About 1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride

1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride (PubChem CID 141189376) has the molecular formula C21H31ClF4N2O3 and a molecular weight of 470.94 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride
PubChem CID141189376
Molecular FormulaC21H31ClF4N2O3
Molecular Weight470.94 g/mol
Exact Mass470.20
IUPAC Name1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride
SMILESCC(CCCCCC(=O)N1CCN(CCOc2ccc(F)cc2)CC1)OC(F)(F)F.Cl
InChIInChI=1S/C21H30F4N2O3.ClH/c1-17(30-21(23,24)25)5-3-2-4-6-20(28)27-13-11-26(12-14-27)15-16-29-19-9-7-18(22)8-10-19;/h7-10,17H,2-6,11-16H2,1H3;1H
InChIKeyHTSQFEYDTBTPFX-UHFFFAOYSA-N
XLogP4.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenoxy)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348392
3-(4-ethoxyphenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 67299157
1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 59354971
2-ethyl-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]butan-1-one
CID 110638341
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119410463
4-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]pentan-1-one
CID 120564268
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119517972
4,4,4-trifluoro-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 70730336
2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356
4-amino-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 119833017
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113074770

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride?
The IUPAC name of 1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride (CID 141189376) is 1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride is CC(CCCCCC(=O)N1CCN(CCOc2ccc(F)cc2)CC1)OC(F)(F)F.Cl.
What is the InChIKey of 1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride?
The InChIKey is HTSQFEYDTBTPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4N2O3.ClH/c1-17(30-21(23,24)25)5-3-2-4-6-20(28)27-13-11-26(12-14-27)15-16-29-19-9-7-18(22)8-10-19;/h7-10,17H,2-6,11-16H2,1H3;1H.
What are the key properties of 1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride?
1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride has a molecular weight of 470.94 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride is sourced from PubChem (CID 141189376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).