1-(3-((Trifluoromethyl)thio)phenyl)piperazine

Base Information

• Chemical Name: 1-(3-((Trifluoromethyl)thio)phenyl)piperazine
• CAS No.: 50786-80-6
• Molecular Formula: C11H13 F3 N2 S
• Molecular Weight: 262.299
• Hs Code.: 2933599090
• European Community (EC) Number: 256-760-0
• DSSTox Substance ID: DTXSID50198820
• Wikidata: Q83071658
• Mol file: 50786-80-6.mol

Synonyms:50786-80-6;1-(3-((Trifluoromethyl)thio)phenyl)piperazine;1-[3-(trifluoromethylsulfanyl)phenyl]piperazine;EINECS 256-760-0;1-[3-[(TRIFLUOROMETHYL)THIO]PHENYL]PIPERAZINE;SCHEMBL11475787;C11H13F3N2S;DTXSID50198820;C11-H13-F3-N2-S;N-(m-trifluoromethylthiophenyl)-piperazine;EN300-1930482;Piperazine, 1-(3-((trifluoromethyl)thio)phenyl)-;1-{3-[(TRIFLUOROMETHYL)SULFANYL]PHENYL}PIPERAZINE

Chemical Property of 1-(3-((Trifluoromethyl)thio)phenyl)piperazine

Chemical Property:

• Vapor Pressure: 0.00165mmHg at 25°C
• Boiling Point: 294.2°C at 760 mmHg
• Flash Point: 131.7°C
• PSA: 40.57000
• Density: 1.32g/cm³
• LogP: 3.10190
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 262.07515408
• Heavy Atom Count: 17
• Complexity: 241

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CN(CCN1)C2=CC(=CC=C2)SC(F)(F)F

Technology Process of 1-(3-((Trifluoromethyl)thio)phenyl)piperazine

There total 4 articles about 1-(3-((Trifluoromethyl)thio)phenyl)piperazine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-(trifluoromethylthio)aniline (369-68-6) → N-(m-trifluoromethylthio-phenyl)-piperazine (50786-80-6)

Guidance literature:

In water;

Reference yield:

C16H21F3N2O2S → N-(m-trifluoromethylthio-phenyl)-piperazine (50786-80-6)

Guidance literature:

C₁₆H₂₁F₃N₂O₂S; With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 5h;

With ammonium hydroxide; In water;

DOI:10.1021/acschemneuro.0c00257

Reference yield:

1-bromo-3-[(trifluoromethyl)sulfanyl]benzene (2252-45-1) → N-(m-trifluoromethylthio-phenyl)-piperazine (50786-80-6)

Guidance literature:

Multi-step reaction with 2 steps

1: tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; sodium t-butanolate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / toluene / 12 h / Inert atmosphere; Reflux

2: trifluoroacetic acid / dichloromethane / 5 h / 20 °C

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; trifluoroacetic acid; sodium t-butanolate; In dichloromethane; toluene; 1: |Buchwald-Hartwig Coupling;

DOI:10.1021/acschemneuro.0c00257

upstream raw materials:

3-(trifluoromethylthio)aniline

1-bromo-3-[(trifluoromethyl)sulfanyl]benzene

Downstream raw materials:

N-(β-methoxycarbonyl-ethyl) N'-(m-trifluoromethylthiophenyl)-piperazine hydrochloride

3-[4-(3-trifluoromethylsulfanyl-phenyl)-piperazin-1-yl]-propionitrile

Refernces

• 1、 -. "N-Metatrifluoromethylthiophenyl-piperazine". . . Retrieved 2008/06/13.