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

C22H27F3N2O — CID 171287926

IUPAC1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCC(C)(C)c1ccc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1
InChIInChI=1S/C22H27F3N2O/c1-21(2,3)18-8-4-16(5-9-18)20(27-14-12-26-13-15-27)17-6-10-19(11-7-17)28-22(23,24)25/h4-11,20,26H,12-15H2,1-3H3/t20-/m0/s1
InChIKeyLARAIPVDXQVCHJ-FQEVSTJZSA-N
MW392.47 g/mol
LogP4.88
Rot. Bonds4

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

1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171287926) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is 1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171287926
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCC(C)(C)c1ccc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1
InChIInChI=1S/C22H27F3N2O/c1-21(2,3)18-8-4-16(5-9-18)20(27-14-12-26-13-15-27)17-6-10-19(11-7-17)28-22(23,24)25/h4-11,20,26H,12-15H2,1-3H3/t20-/m0/s1
InChIKeyLARAIPVDXQVCHJ-FQEVSTJZSA-N
XLogP4.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272277
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272278
1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171281961
1-[(R)-(4-propan-2-yloxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280875
1-[(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286779
2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171296503
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171287926) is 1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is CC(C)(C)c1ccc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is LARAIPVDXQVCHJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-21(2,3)18-8-4-16(5-9-18)20(27-14-12-26-13-15-27)17-6-10-19(11-7-17)28-22(23,24)25/h4-11,20,26H,12-15H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 392.47 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171287926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).