1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C17H19F3N2OS — CID 171275677

IUPAC1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)s1
InChIInChI=1S/C17H19F3N2OS/c1-12-2-7-15(24-12)16(22-10-8-21-9-11-22)13-3-5-14(6-4-13)23-17(18,19)20/h2-7,16,21H,8-11H2,1H3/t16-/m0/s1
InChIKeyIUQJTYUDZSUYNS-INIZCTEOSA-N
MW356.41 g/mol
LogP3.95
Rot. Bonds4

About 1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171275677) has the molecular formula C17H19F3N2OS and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171275677
Molecular FormulaC17H19F3N2OS
Molecular Weight356.41 g/mol
Exact Mass356.12
IUPAC Name1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)s1
InChIInChI=1S/C17H19F3N2OS/c1-12-2-7-15(24-12)16(22-10-8-21-9-11-22)13-3-5-14(6-4-13)23-17(18,19)20/h2-7,16,21H,8-11H2,1H3/t16-/m0/s1
InChIKeyIUQJTYUDZSUYNS-INIZCTEOSA-N
XLogP3.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275678
1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171281362
1-[(S)-(5-chlorothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176675
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(4-propan-2-yloxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280875
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
1-[(4-methylsulfanylphenyl)-(5-methylthiophen-2-yl)methyl]piperazine
CID 3347906
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171281961
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171275677) is 1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is Cc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)s1.
What is the InChIKey of 1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is IUQJTYUDZSUYNS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19F3N2OS/c1-12-2-7-15(24-12)16(22-10-8-21-9-11-22)13-3-5-14(6-4-13)23-17(18,19)20/h2-7,16,21H,8-11H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 356.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171275677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).