2(3H)-Benzoxazolone, 3-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-

Base Information

• Chemical Name: 2(3H)-Benzoxazolone, 3-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-
• CAS No.: 81513-96-4
• Molecular Formula: C20H20 F3 N3 O2
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID40231159
• Wikidata: Q83111994
• ChEMBL ID: CHEMBL357243
• Mol file: 81513-96-4.mol

Synonyms:81513-96-4;BRN 5653941;2(3H)-Benzoxazolone, 3-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-;3-(2-(4-(3-(Trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-2(3H)-benzoxazolone;CHEMBL357243;DTXSID40231159;C20H20F3N3O2;C20-H20-F3-N3-O2;LS-42460

Chemical Property of 2(3H)-Benzoxazolone, 3-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-

Chemical Property:

• Vapor Pressure: 2.86E-10mmHg at 25°C
• Boiling Point: 503.6°C at 760 mmHg
• Flash Point: 258.4°C
• PSA: 41.62000
• Density: 1.317g/cm³
• LogP: 3.43840
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 391.15076138
• Heavy Atom Count: 28
• Complexity: 551

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CCN2C3=CC=CC=C3OC2=O)C4=CC=CC(=C4)C(F)(F)F

Technology Process of 2(3H)-Benzoxazolone, 3-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-

There total 2 articles about 2(3H)-Benzoxazolone, 3-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)- 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: 38.0%

3H-benzooxazol-2-one; sodium salt (42142-71-2) + 1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane (57061-71-9) → 3-{2-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-3H-benzooxazol-2-one (81513-96-4)

Guidance literature:

In N,N-dimethyl-formamide; for 1h; Heating;

Reference yield:

1-(3-Trifluoromethylphenyl)piperazine (15532-75-9) → 3-{2-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-3H-benzooxazol-2-one (81513-96-4)

Guidance literature:

Multi-step reaction with 2 steps

1: Na₂CO₃ / dimethylformamide / 22 h / Ambient temperature

2: 38 percent / dimethylformamide / 1 h / Heating

With sodium carbonate; In N,N-dimethyl-formamide;

upstream raw materials:

3H-benzooxazol-2-one; sodium salt

1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

1-(3-Trifluoromethylphenyl)piperazine