1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine

C22H27F3N2O — CID 155470722

IUPAC1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine
SMILESCCC(C)(C)c1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H27F3N2O/c1-4-21(2,3)17-5-7-18(8-6-17)26-13-15-27(16-14-26)19-9-11-20(12-10-19)28-22(23,24)25/h5-12H,4,13-16H2,1-3H3
InChIKeyZTFITFOLQLIRPG-UHFFFAOYSA-N
MW392.47 g/mol
LogP5.60
Rot. Bonds5

About 1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine

1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine (PubChem CID 155470722) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is 1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine.

Molecular Properties

Compound Name1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine
PubChem CID155470722
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine
SMILESCCC(C)(C)c1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H27F3N2O/c1-4-21(2,3)17-5-7-18(8-6-17)26-13-15-27(16-14-26)19-9-11-20(12-10-19)28-22(23,24)25/h5-12H,4,13-16H2,1-3H3
InChIKeyZTFITFOLQLIRPG-UHFFFAOYSA-N
XLogP5.60
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.60
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-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine?
The IUPAC name of 1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine (CID 155470722) is 1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine.
What is the SMILES notation for 1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine?
The canonical SMILES for 1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine is CCC(C)(C)c1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine?
The InChIKey is ZTFITFOLQLIRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-4-21(2,3)17-5-7-18(8-6-17)26-13-15-27(16-14-26)19-9-11-20(12-10-19)28-22(23,24)25/h5-12H,4,13-16H2,1-3H3.
What are the key properties of 1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine?
1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine has a molecular weight of 392.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbutan-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]piperazine is sourced from PubChem (CID 155470722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).