2-(Diethylamino)-6-phenyl-4-(trifluoromethyl)nicotinonitrile

Base Information

• Chemical Name: 2-(Diethylamino)-6-phenyl-4-(trifluoromethyl)nicotinonitrile
• CAS No.: 114084-97-8
• Molecular Formula: C₁₇H₁₆F₃N₃
• Molecular Weight: 319.329
• DSSTox Substance ID: DTXSID30363115
• Wikidata: Q82146682
• ChEMBL ID: CHEMBL1577976
• Mol file: 114084-97-8.mol

Synonyms:114084-97-8;2-(diethylamino)-6-phenyl-4-(trifluoromethyl)nicotinonitrile;2-(diethylamino)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;MLS000326700;4N-332S;SMR000179325;HMS2293I16;CHEMBL1577976;BDBM74801;cid_1477171;DTXSID30363115;AKOS005092110;2-(diethylamino)-6-phenyl-4-(trifluoromethyl)-3-pyridinecarbonitrile

Chemical Property of 2-(Diethylamino)-6-phenyl-4-(trifluoromethyl)nicotinonitrile

Chemical Property:

• PSA: 39.92000
• LogP: 4.48528
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 319.12963201
• Heavy Atom Count: 23
• Complexity: 419

Purity/Quality:

2-(Diethylamino)-6-phenyl-4-(trifluoromethyl)nicotinonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C1=C(C(=CC(=N1)C2=CC=CC=C2)C(F)(F)F)C#N

Technology Process of 2-(Diethylamino)-6-phenyl-4-(trifluoromethyl)nicotinonitrile

There total 3 articles about 2-(Diethylamino)-6-phenyl-4-(trifluoromethyl)nicotinonitrile 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: 90.0%

4-trifluoromethyl-6-phenyl-2-chloro-3-cyanopyridine (114084-91-2) + diethylamine (109-89-7) → 2-Diethylamino-6-phenyl-4-trifluoromethyl-nicotinonitrile (114084-97-8)

Guidance literature:

In ethanol; for 1h; Heating;

DOI:10.1007/BF00475366

Reference yield: 45.0%

2-amino-3-cyano-4-trifluoro-methyl-6-phenyl-pyridine (114085-00-6) + ethyl iodide (75-03-6) → 2-Diethylamino-6-phenyl-4-trifluoromethyl-nicotinonitrile (114084-97-8)

Guidance literature:

With potassium carbonate; In acetone; for 8h; Heating;

DOI:10.3987/COM-05-10334

Reference yield:

2-oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile (3335-44-2) → 2-Diethylamino-6-phenyl-4-trifluoromethyl-nicotinonitrile (114084-97-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 78 percent / POCl₃, DMF / 8 h / 130 °C

2: 90 percent / ethanol / 1 h / Heating

With N,N-dimethyl-formamide; trichlorophosphate; In ethanol;

DOI:10.1007/BF00475366

upstream raw materials:

4-trifluoromethyl-6-phenyl-2-chloro-3-cyanopyridine

diethylamine

2-amino-3-cyano-4-trifluoro-methyl-6-phenyl-pyridine

ethyl iodide