1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride

C24H30ClF3N2O — CID 45260939

IUPAC1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1cccc(N2CCN(CCCCOc3ccc4c(c3)CCC4)CC2)c1
InChIInChI=1S/C24H29F3N2O.ClH/c25-24(26,27)21-7-4-8-22(18-21)29-14-12-28(13-15-29)11-1-2-16-30-23-10-9-19-5-3-6-20(19)17-23;/h4,7-10,17-18H,1-3,5-6,11-16H2;1H
InChIKeyONGNPNJOMONTTR-UHFFFAOYSA-N
MW454.96 g/mol
LogP5.60
Rot. Bonds7

About 1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride

1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride (PubChem CID 45260939) has the molecular formula C24H30ClF3N2O and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
PubChem CID45260939
Molecular FormulaC24H30ClF3N2O
Molecular Weight454.96 g/mol
Exact Mass454.20
IUPAC Name1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1cccc(N2CCN(CCCCOc3ccc4c(c3)CCC4)CC2)c1
InChIInChI=1S/C24H29F3N2O.ClH/c25-24(26,27)21-7-4-8-22(18-21)29-14-12-28(13-15-29)11-1-2-16-30-23-10-9-19-5-3-6-20(19)17-23;/h4,7-10,17-18H,1-3,5-6,11-16H2;1H
InChIKeyONGNPNJOMONTTR-UHFFFAOYSA-N
XLogP5.60
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2,3-dihydro-1H-inden-5-yloxy)pentyl]-4-phenylpiperazine;hydrochloride
CID 45260941
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazine
CID 13038826
2-methyl-7-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
CID 162663239
5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 25073254
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
CID 45260980
1-(6-naphthalen-1-yloxyhexyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3841599
7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 86275196
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
[4-[4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazin-1-yl]phenyl] acetate
CID 20532689
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride (CID 45260939) is 1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride is Cl.FC(F)(F)c1cccc(N2CCN(CCCCOc3ccc4c(c3)CCC4)CC2)c1.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The InChIKey is ONGNPNJOMONTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O.ClH/c25-24(26,27)21-7-4-8-22(18-21)29-14-12-28(13-15-29)11-1-2-16-30-23-10-9-19-5-3-6-20(19)17-23;/h4,7-10,17-18H,1-3,5-6,11-16H2;1H.
What are the key properties of 1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride has a molecular weight of 454.96 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 45260939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).