2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(trifluoromethyl)aniline

Base Information

• Chemical Name: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(trifluoromethyl)aniline
• CAS No.: 175134-94-8
• Molecular Formula: C16H15F3N2
• Molecular Weight: 292.304
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID90588125
• Wikidata: Q82480632
• Mol file: 175134-94-8.mol

Synonyms:175134-94-8;2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(trifluoromethyl)aniline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)aniline;2-[3,4-DIHYDRO-2(1H)-ISOQUINOLINYL]-5-(TRIFLUOROMETHYL)ANILINE;Benzenamine, 2-(3,4-dihydro-2(1H)-isoquinolinyl)-5-(trifluoromethyl)-;2-(3,4-Dihydro-2(1H)-Isoquinolinyl)-5-(Trifluoromethyl)Aniline;N-(2-Amino-4-trifluoromethylphenyl)-1,2,3,4-tetrahydroisoquinoline;SCHEMBL3485666;DTXSID90588125;STL135925;AKOS000318508;MCULE-7565665056;ethyl?imidazo[1,2-a]pyridine-3-carboxylate;2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-5-(trifluoromethyl)aniline;2-[2-amino-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

Chemical Property of 2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(trifluoromethyl)aniline

Chemical Property:

• Melting Point: 104-106oC
• PSA: 29.26000
• LogP: 4.49650
• Storage Temp.: 2-8°C
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 292.11873297
• Heavy Atom Count: 21
• Complexity: 358

Purity/Quality:

98%min ^*data from raw suppliers

2-[3,4-Dihydro-2(1H)-isoquinolinyl]-5-(trifluoromethyl)aniline ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CC2=CC=CC=C21)C3=C(C=C(C=C3)C(F)(F)F)N

Technology Process of 2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(trifluoromethyl)aniline

There total 3 articles about 2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(trifluoromethyl)aniline 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: 71.4%

2-(2-nitro-4-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline (165615-46-3) → 2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(trifluoromethyl)aniline (175134-94-8)

Guidance literature:

2-(2-nitro-4-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline; With hydrogenchloride; tin(ll) chloride; In methanol; at 0 - 20 ℃; for 18h;

With water; sodium hydrogencarbonate; In methanol;

Reference yield:

1,2,3,4-tetrahydroisoquinoline (91-21-4) → 2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(trifluoromethyl)aniline (175134-94-8)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 100 °C

2: palladium 10% on activated carbon; hydrogen / methanol / 4 h / 20 °C / 3040.2 Torr

With palladium 10% on activated carbon; hydrogen; potassium carbonate; In methanol; N,N-dimethyl-formamide;

DOI:10.1021/acs.joc.9b02714

Reference yield:

1-fluoro-2-nitro-4-trifluoromethyl-benzene (367-86-2) → 2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(trifluoromethyl)aniline (175134-94-8)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 100 °C

2: palladium 10% on activated carbon; hydrogen / methanol / 4 h / 20 °C / 3040.2 Torr

With palladium 10% on activated carbon; hydrogen; potassium carbonate; In methanol; N,N-dimethyl-formamide;

DOI:10.1021/acs.joc.9b02714

upstream raw materials:

2-(2-nitro-4-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline

1,2,3,4-tetrahydroisoquinoline

1-fluoro-2-nitro-4-trifluoromethyl-benzene

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