1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine

C15H19F3N2S — CID 171167135

IUPAC1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine
SMILESC=CC[C@@H](c1ccccc1SC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H19F3N2S/c1-2-5-13(20-10-8-19-9-11-20)12-6-3-4-7-14(12)21-15(16,17)18/h2-4,6-7,13,19H,1,5,8-11H2/t13-/m0/s1
InChIKeyQWVDCLIUBNLEOI-ZDUSSCGKSA-N
MW316.39 g/mol
LogP3.82
Rot. Bonds5

About 1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine

1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine (PubChem CID 171167135) has the molecular formula C15H19F3N2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine
PubChem CID171167135
Molecular FormulaC15H19F3N2S
Molecular Weight316.39 g/mol
Exact Mass316.12
IUPAC Name1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine
SMILESC=CC[C@@H](c1ccccc1SC(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H19F3N2S/c1-2-5-13(20-10-8-19-9-11-20)12-6-3-4-7-14(12)21-15(16,17)18/h2-4,6-7,13,19H,1,5,8-11H2/t13-/m0/s1
InChIKeyQWVDCLIUBNLEOI-ZDUSSCGKSA-N
XLogP3.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171167067
1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride
CID 171172578
1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172093
(4R)-4-piperazin-1-yl-4-[2-(trifluoromethylsulfanyl)phenyl]butan-1-ol
CID 171173999
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
1-[(1R)-1-(2-chlorophenyl)but-3-enyl]piperazine
CID 171294077
1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917
1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171165572
1-[(1S)-1-(2-fluoro-3-pyridinyl)but-3-enyl]piperazine
CID 171276374
1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine
CID 171275803
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)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine (CID 171167135) is 1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine is C=CC[C@@H](c1ccccc1SC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine?
The InChIKey is QWVDCLIUBNLEOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19F3N2S/c1-2-5-13(20-10-8-19-9-11-20)12-6-3-4-7-14(12)21-15(16,17)18/h2-4,6-7,13,19H,1,5,8-11H2/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine?
1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine has a molecular weight of 316.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine is sourced from PubChem (CID 171167135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).