1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride

C13H18ClF3N2S — CID 171177666

IUPAC1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride
SMILESCSc1ccc([C@H](N2CCNCC2)C(F)(F)F)cc1.Cl
InChIInChI=1S/C13H17F3N2S.ClH/c1-19-11-4-2-10(3-5-11)12(13(14,15)16)18-8-6-17-7-9-18;/h2-5,12,17H,6-9H2,1H3;1H/t12-;/m0./s1
InChIKeyYZSSBWYTHIWTAJ-YDALLXLXSA-N
MW326.82 g/mol
LogP3.34
Rot. Bonds3

About 1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride

1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride (PubChem CID 171177666) has the molecular formula C13H18ClF3N2S and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride
PubChem CID171177666
Molecular FormulaC13H18ClF3N2S
Molecular Weight326.82 g/mol
Exact Mass326.08
IUPAC Name1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride
SMILESCSc1ccc([C@H](N2CCNCC2)C(F)(F)F)cc1.Cl
InChIInChI=1S/C13H17F3N2S.ClH/c1-19-11-4-2-10(3-5-11)12(13(14,15)16)18-8-6-17-7-9-18;/h2-5,12,17H,6-9H2,1H3;1H/t12-;/m0./s1
InChIKeyYZSSBWYTHIWTAJ-YDALLXLXSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181034
1-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178570
1-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171277142
1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288462
1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine;hydrochloride
CID 171178302
1-[(1S)-2,2,2-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]piperazine;dihydrochloride
CID 171295848
trimethyl-[4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenoxy]silane;hydrochloride
CID 171176581
1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine
CID 171294567
1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine
CID 171178301
1-[(1R)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine;hydrochloride
CID 171180299
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171274947
1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171281961

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride (CID 171177666) is 1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride is CSc1ccc([C@H](N2CCNCC2)C(F)(F)F)cc1.Cl.
What is the InChIKey of 1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride?
The InChIKey is YZSSBWYTHIWTAJ-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17F3N2S.ClH/c1-19-11-4-2-10(3-5-11)12(13(14,15)16)18-8-6-17-7-9-18;/h2-5,12,17H,6-9H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride?
1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171177666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).