1,3,5-Tris(4-fluorophenyl)-1,3,5-triazinane-2,4,6-trione

Base Information

• Chemical Name: 1,3,5-Tris(4-fluorophenyl)-1,3,5-triazinane-2,4,6-trione
• CAS No.: 60253-50-1
• Molecular Formula: C21H12F3N3O3
• Molecular Weight: 411.34
• DSSTox Substance ID: DTXSID30443901
• Nikkaji Number: J1.538.646K
• Wikidata: Q82261885

Synonyms:1,3,5-tris(4-fluorophenyl)-1,3,5-triazinane-2,4,6-trione;60253-50-1;SCHEMBL17537368;DTXSID30443901;1,3,5-Tris(4-fluorophenyl)-s-triazine-2,4,6(1H,3H,5H)-trione

Chemical Property of 1,3,5-Tris(4-fluorophenyl)-1,3,5-triazinane-2,4,6-trione

Chemical Property:

• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 411.08307574
• Heavy Atom Count: 30
• Complexity: 555

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N2C(=O)N(C(=O)N(C2=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)F

Technology Process of 1,3,5-Tris(4-fluorophenyl)-1,3,5-triazinane-2,4,6-trione

There total 3 articles about 1,3,5-Tris(4-fluorophenyl)-1,3,5-triazinane-2,4,6-trione 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: 100.0%

para-fluorophenyl isocyanate (1195-45-5) → 1,3,5-tris(4-fluorophenyl)-2,4,6-trioxoperhydro-s-1,3,5-triazine (60253-50-1)

Guidance literature:

With 1,3-diisopropyl-3,4,5,6-tetrahydropyrimidin-1-ium-2-carboxylate; In tetrahydrofuran; at 75 ℃; for 0.5h;

DOI:10.1002/chem.200802670

Reference yield: 57.0%

C,C,C-trifluoro-N-[(4-fluoro-phenylimino)-methylene]-methanesulfonamide (343337-80-4) → 1,3,5-tris(4-fluorophenyl)-2,4,6-trioxoperhydro-s-1,3,5-triazine (60253-50-1)

Guidance literature:

In 1,2-dimethoxyethane; for 5h; Heating;

DOI:10.1002/1099-0690(200104)2001:7<1225::AID-EJOC1225>3.0.CO;2-6

Reference yield: 12.0%

styrene oxide (96-09-3) + para-fluorophenyl isocyanate (1195-45-5) → 3-(4-fluorophenyl)-4-phenyloxazolidin-2-one (688789-21-1) + 1,3,5-tris(4-fluorophenyl)-2,4,6-trioxoperhydro-s-1,3,5-triazine (60253-50-1)

Guidance literature:

With C₂₈H₃₂ClCrN₄O₂; In toluene; at 80 ℃; for 4h; regioselective reaction;

DOI:10.1002/chem.201702948

upstream raw materials:

C,C,C-trifluoro-N-[(4-fluoro-phenylimino)-methylene]-methanesulfonamide

para-fluorophenyl isocyanate

styrene oxide

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