1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride

C13H18ClF3N2S — CID 171165322

IUPAC1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride
SMILESC[C@@H](c1ccc(SC(F)(F)F)cc1)N1CCNCC1.Cl
InChIInChI=1S/C13H17F3N2S.ClH/c1-10(18-8-6-17-7-9-18)11-2-4-12(5-3-11)19-13(14,15)16;/h2-5,10,17H,6-9H2,1H3;1H/t10-;/m0./s1
InChIKeyHSDAWIYLCCJWPK-PPHPATTJSA-N
MW326.82 g/mol
LogP3.69
Rot. Bonds3

About 1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride

1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride (PubChem CID 171165322) has the molecular formula C13H18ClF3N2S and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride
PubChem CID171165322
Molecular FormulaC13H18ClF3N2S
Molecular Weight326.82 g/mol
Exact Mass326.08
IUPAC Name1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride
SMILESC[C@@H](c1ccc(SC(F)(F)F)cc1)N1CCNCC1.Cl
InChIInChI=1S/C13H17F3N2S.ClH/c1-10(18-8-6-17-7-9-18)11-2-4-12(5-3-11)19-13(14,15)16;/h2-5,10,17H,6-9H2,1H3;1H/t10-;/m0./s1
InChIKeyHSDAWIYLCCJWPK-PPHPATTJSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine
CID 171310237
1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine
CID 171182558
1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride
CID 171278996
(2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride
CID 171174552
2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride
CID 171299355
1-[(1R)-3,3,3-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171170586
1-[(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butyl]piperazine
CID 171170580
1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride
CID 171291625
1-[(S)-cyclopentyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine
CID 171165271
1-[(S)-thiophen-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine
CID 171176572
1-[(1S)-1-phenylethyl]piperazine;dihydrochloride
CID 57383523
1-[1-[4-(4-fluorophenyl)phenyl]ethyl]piperazine
CID 22760403

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride (CID 171165322) is 1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride is C[C@@H](c1ccc(SC(F)(F)F)cc1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride?
The InChIKey is HSDAWIYLCCJWPK-PPHPATTJSA-N. The full InChI is InChI=1S/C13H17F3N2S.ClH/c1-10(18-8-6-17-7-9-18)11-2-4-12(5-3-11)19-13(14,15)16;/h2-5,10,17H,6-9H2,1H3;1H/t10-;/m0./s1.
What are the key properties of 1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride?
1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171165322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).