1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C20H23F3N2O — CID 171275817

IUPAC1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1C
InChIInChI=1S/C20H23F3N2O/c1-14-4-3-5-18(15(14)2)19(25-12-10-24-11-13-25)16-6-8-17(9-7-16)26-20(21,22)23/h3-9,19,24H,10-13H2,1-2H3/t19-/m0/s1
InChIKeyGXIHPMIQKGMIOY-IBGZPJMESA-N
MW364.41 g/mol
LogP4.20
Rot. Bonds4

About 1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171275817) has the molecular formula C20H23F3N2O and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171275817
Molecular FormulaC20H23F3N2O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1C
InChIInChI=1S/C20H23F3N2O/c1-14-4-3-5-18(15(14)2)19(25-12-10-24-11-13-25)16-6-8-17(9-7-16)26-20(21,22)23/h3-9,19,24H,10-13H2,1-2H3/t19-/m0/s1
InChIKeyGXIHPMIQKGMIOY-IBGZPJMESA-N
XLogP4.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
2-methoxy-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171294269
1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478
1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171277243
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280429
2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171285713
1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171282593
1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171294878
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171275817) is 1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is Cc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1C.
What is the InChIKey of 1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is GXIHPMIQKGMIOY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23F3N2O/c1-14-4-3-5-18(15(14)2)19(25-12-10-24-11-13-25)16-6-8-17(9-7-16)26-20(21,22)23/h3-9,19,24H,10-13H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 364.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171275817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).