1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine

C14H16F6N2S — CID 171167067

IUPAC1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
SMILESFC(F)(F)C[C@@H](c1ccccc1SC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H16F6N2S/c15-13(16,17)9-11(22-7-5-21-6-8-22)10-3-1-2-4-12(10)23-14(18,19)20/h1-4,11,21H,5-9H2/t11-/m0/s1
InChIKeyJTGABDMYVCYLCE-NSHDSACASA-N
MW358.35 g/mol
LogP4.20
Rot. Bonds4

About 1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine

1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine (PubChem CID 171167067) has the molecular formula C14H16F6N2S and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
PubChem CID171167067
Molecular FormulaC14H16F6N2S
Molecular Weight358.35 g/mol
Exact Mass358.09
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
SMILESFC(F)(F)C[C@@H](c1ccccc1SC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H16F6N2S/c15-13(16,17)9-11(22-7-5-21-6-8-22)10-3-1-2-4-12(10)23-14(18,19)20/h1-4,11,21H,5-9H2/t11-/m0/s1
InChIKeyJTGABDMYVCYLCE-NSHDSACASA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride
CID 171172578
1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine
CID 171167135
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
(4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol
CID 171173999
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303139
1-[(1R)-3,3,3-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171170586
1-[(1R)-1-(2,3-dimethylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169153
1-[(1R)-1-(2,3-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303614
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
1-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172317
2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303524
2-bromo-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171163741

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine (CID 171167067) is 1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine is FC(F)(F)C[C@@H](c1ccccc1SC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine?
The InChIKey is JTGABDMYVCYLCE-NSHDSACASA-N. The full InChI is InChI=1S/C14H16F6N2S/c15-13(16,17)9-11(22-7-5-21-6-8-22)10-3-1-2-4-12(10)23-14(18,19)20/h1-4,11,21H,5-9H2/t11-/m0/s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine?
1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine has a molecular weight of 358.35 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-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine is sourced from PubChem (CID 171167067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).