4-(4-Cbz-piperazin-1-yl-methyl)-2-trifluoromethylaniline

Base Information

• Chemical Name: 4-(4-Cbz-piperazin-1-yl-methyl)-2-trifluoromethylaniline
• CAS No.: 853297-17-3
• Molecular Formula: C20H22 F3 N3 O2
• Molecular Weight: 393.409
• DSSTox Substance ID: DTXSID80703880
• Wikidata: Q82636144
• Mol file: 853297-17-3.mol

Synonyms:853297-17-3;4-(4-Cbz-piperazin-1-yl-methyl)-2-trifluoromethylaniline;benzyl 4-(4-amino-3-(trifluoromethyl)benzyl)piperazine-1-carboxylate;benzyl 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;4-(4-cbz-piperazin-1-ylmethyl)-2-trifluoromethylaniline;BENZYL 4-{[4-AMINO-3-(TRIFLUOROMETHYL)PHENYL]METHYL}PIPERAZINE-1-CARBOXYLATE;DTXSID80703880;QXENJSVNMPIBJG-UHFFFAOYSA-N;FT-0604262;benzyl4-(4-amino-3-(trifluoromethyl)benzyl)piperazine-1-carboxylate

Chemical Property of 4-(4-Cbz-piperazin-1-yl-methyl)-2-trifluoromethylaniline

Chemical Property:

• PSA: 58.80000
• LogP: 4.19900
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 393.16641144
• Heavy Atom Count: 28
• Complexity: 503

Purity/Quality:

99%min ^*data from raw suppliers

Benzyl4-(4-amino-3-(trifluoromethyl)benzyl)piperazine-1-carboxylate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CC2=CC(=C(C=C2)N)C(F)(F)F)C(=O)OCC3=CC=CC=C3

Technology Process of 4-(4-Cbz-piperazin-1-yl-methyl)-2-trifluoromethylaniline

There total 2 articles about 4-(4-Cbz-piperazin-1-yl-methyl)-2-trifluoromethylaniline 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:

4-[4-(2,2,2-trifluoro-acetylamino)-2-trifluoromethyl-benzyl]-piperazine-1-carboxylic acid benzyl ester (853297-16-2) → 4-(4-amino-2-trifluoromethyl-benzyl)-piperazine-1-carboxylic acid benzyl ester (853297-17-3)

Guidance literature:

With water; potassium carbonate; In methanol; at 20 ℃; for 2h; Heating / reflux;

Reference yield:

N-(3-trifluoromethyl-4-methylphenyl)-2,2,2-trifluoroacetamide → 4-(4-amino-2-trifluoromethyl-benzyl)-piperazine-1-carboxylic acid benzyl ester (853297-17-3)

Guidance literature:

Multi-step reaction with 3 steps

1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / acetic acid butyl ester / 6.5 h / 60 - 75 °C

2: ethanol / 1 h / 20 °C

3: water; potassium carbonate / methanol / 2 h / 20 °C / Heating / reflux

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); water; potassium carbonate; In methanol; ethanol; acetic acid butyl ester;

upstream raw materials:

4-[4-(2,2,2-trifluoro-acetylamino)-2-trifluoromethyl-benzyl]-piperazine-1-carboxylic acid benzyl ester

Refernces