1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine

C21H25F3N2O — CID 155764126

IUPAC1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine
SMILESCC(C)(C)c1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H25F3N2O/c1-20(2,3)16-4-6-17(7-5-16)25-12-14-26(15-13-25)18-8-10-19(11-9-18)27-21(22,23)24/h4-11H,12-15H2,1-3H3
InChIKeySQDWQZQBTKTEER-UHFFFAOYSA-N
MW378.44 g/mol
LogP5.21
Rot. Bonds3

About 1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine

1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine (PubChem CID 155764126) has the molecular formula C21H25F3N2O and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine
PubChem CID155764126
Molecular FormulaC21H25F3N2O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine
SMILESCC(C)(C)c1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H25F3N2O/c1-20(2,3)16-4-6-17(7-5-16)25-12-14-26(15-13-25)18-8-10-19(11-9-18)27-21(22,23)24/h4-11H,12-15H2,1-3H3
InChIKeySQDWQZQBTKTEER-UHFFFAOYSA-N
XLogP5.21
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine?
The IUPAC name of 1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine (CID 155764126) is 1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine is CC(C)(C)c1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine?
The InChIKey is SQDWQZQBTKTEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O/c1-20(2,3)16-4-6-17(7-5-16)25-12-14-26(15-13-25)18-8-10-19(11-9-18)27-21(22,23)24/h4-11H,12-15H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine?
1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine has a molecular weight of 378.44 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-[4-(trifluoromethoxy)phenyl]piperazine is sourced from PubChem (CID 155764126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).