1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride

C26H36ClF3N2 — CID 66907897

IUPAC1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCCCCCCc1cc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1C.Cl
InChIInChI=1S/C26H35F3N2.ClH/c1-3-4-5-6-8-23-19-22(12-11-21(23)2)13-14-30-15-17-31(18-16-30)25-10-7-9-24(20-25)26(27,28)29;/h7,9-12,19-20H,3-6,8,13-18H2,1-2H3;1H
InChIKeyFIBOJBAUGNUHEP-UHFFFAOYSA-N
MW469.04 g/mol
LogP6.92
Rot. Bonds9

About 1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride

1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride (PubChem CID 66907897) has the molecular formula C26H36ClF3N2 and a molecular weight of 469.04 g/mol. Its IUPAC name is 1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
PubChem CID66907897
Molecular FormulaC26H36ClF3N2
Molecular Weight469.04 g/mol
Exact Mass468.25
IUPAC Name1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCCCCCCc1cc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1C.Cl
InChIInChI=1S/C26H35F3N2.ClH/c1-3-4-5-6-8-23-19-22(12-11-21(23)2)13-14-30-15-17-31(18-16-30)25-10-7-9-24(20-25)26(27,28)29;/h7,9-12,19-20H,3-6,8,13-18H2,1-2H3;1H
InChIKeyFIBOJBAUGNUHEP-UHFFFAOYSA-N
XLogP6.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.04
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 44552876
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
1-[2-(4-methyl-3-propylphenyl)ethyl]-4-phenylpiperazine
CID 44555266
1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride
CID 44553412
6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10645076
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
N-[2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide
CID 91471972
3-(3-methylphenyl)-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]propanamide
CID 71942240
1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 110181730

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride (CID 66907897) is 1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride is CCCCCCc1cc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1C.Cl.
What is the InChIKey of 1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The InChIKey is FIBOJBAUGNUHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N2.ClH/c1-3-4-5-6-8-23-19-22(12-11-21(23)2)13-14-30-15-17-31(18-16-30)25-10-7-9-24(20-25)26(27,28)29;/h7,9-12,19-20H,3-6,8,13-18H2,1-2H3;1H.
What are the key properties of 1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride?
1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride has a molecular weight of 469.04 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 66907897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).