1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride

C17H26ClF3N2S — CID 171167042

IUPAC1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride
SMILESCCCC(C)[C@@H](c1ccccc1SC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C17H25F3N2S.ClH/c1-3-6-13(2)16(22-11-9-21-10-12-22)14-7-4-5-8-15(14)23-17(18,19)20;/h4-5,7-8,13,16,21H,3,6,9-12H2,1-2H3;1H/t13?,16-;/m0./s1
InChIKeyQQIDDZACHJFPQI-GPPWNDLUSA-N
MW382.92 g/mol
LogP5.10
Rot. Bonds6

About 1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride

1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride (PubChem CID 171167042) has the molecular formula C17H26ClF3N2S and a molecular weight of 382.92 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride
PubChem CID171167042
Molecular FormulaC17H26ClF3N2S
Molecular Weight382.92 g/mol
Exact Mass382.15
IUPAC Name1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride
SMILESCCCC(C)[C@@H](c1ccccc1SC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C17H25F3N2S.ClH/c1-3-6-13(2)16(22-11-9-21-10-12-22)14-7-4-5-8-15(14)23-17(18,19)20;/h4-5,7-8,13,16,21H,3,6,9-12H2,1-2H3;1H/t13?,16-;/m0./s1
InChIKeyQQIDDZACHJFPQI-GPPWNDLUSA-N
XLogP5.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.92
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171170836
1-[(1S)-1-(3-fluoro-2-methylphenyl)-2-methylpentyl]piperazine
CID 171163935
1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride
CID 171172578
1-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171162908
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171166477
1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171167067
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine
CID 171171984
(4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol
CID 171173999
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine
CID 171165619
1-[(1R)-2-methyl-1-(2,4,5-trifluorophenyl)pentyl]piperazine
CID 171171899
1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171165396
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303139

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride (CID 171167042) is 1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride is CCCC(C)[C@@H](c1ccccc1SC(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride?
The InChIKey is QQIDDZACHJFPQI-GPPWNDLUSA-N. The full InChI is InChI=1S/C17H25F3N2S.ClH/c1-3-6-13(2)16(22-11-9-21-10-12-22)14-7-4-5-8-15(14)23-17(18,19)20;/h4-5,7-8,13,16,21H,3,6,9-12H2,1-2H3;1H/t13?,16-;/m0./s1.
What are the key properties of 1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride?
1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride has a molecular weight of 382.92 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-1-[2-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine;hydrochloride is sourced from PubChem (CID 171167042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).