1-[3-(Trifluoromethyl)phenyl]-1,4-diazepane

Base Information

• Chemical Name: 1-[3-(Trifluoromethyl)phenyl]-1,4-diazepane
• CAS No.: 74418-15-8
• Molecular Formula: C12H15F3N2
• Molecular Weight: 244.26
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70568607
• Wikidata: Q82454911
• Mol file: 74418-15-8.mol

Synonyms:74418-15-8;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane;1-(3-Trifluoromethyl-phenyl)-[1,4]diazepane;1-(3-Trifluoromethylphenyl)-[1,4]diazepane;1-(3-(Trifluoromethyl)phenyl)-1,4-diazepane;SCHEMBL3060543;DTXSID70568607;AKOS010814230;SB38540;1-(3-trifluoromethylphenyl)-1,4-diazepane

Chemical Property of 1-[3-(Trifluoromethyl)phenyl]-1,4-diazepane

Chemical Property:

• Vapor Pressure: 0.000346mmHg at 25°C
• Boiling Point: 319.1°C at 760 mmHg
• Flash Point: 146.8°C
• PSA: 15.27000
• Density: 1.168g/cm³
• LogP: 2.89890
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 244.11873297
• Heavy Atom Count: 17
• Complexity: 242

Purity/Quality:

97% ^*data from raw suppliers

1-[3-(Trifluoromethyl)phenyl]-1,4-diazepane 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCN(C1)C2=CC=CC(=C2)C(F)(F)F

Technology Process of 1-[3-(Trifluoromethyl)phenyl]-1,4-diazepane

There total 4 articles about 1-[3-(Trifluoromethyl)phenyl]-1,4-diazepane 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: 89.0%

→ 1-(3-(trifluoromethyl)phenyl)-1,4-diazepane (74418-15-8)

Guidance literature:

Reference yield:

1-(3-Trifluoromethylphenyl)hexahydro-1,4-diazepin-5-one (147378-75-4) → 1-(3-(trifluoromethyl)phenyl)-1,4-diazepane (74418-15-8)

Guidance literature:

With LiAlH₄; In tetrahydrofuran;

Reference yield:

m-trifluoromethylphenyl iodide (401-81-0) → 1-(3-(trifluoromethyl)phenyl)-1,4-diazepane (74418-15-8)

Guidance literature:

Multi-step reaction with 2 steps

1: caesium carbonate; copper(l) iodide; 2-(2-methyl-1-oxopropane)cyclohexanone / N,N-dimethyl-formamide / 70 °C

2: trifluoroacetic acid / dichloromethane / 1 h / 20 °C

With copper(l) iodide; 2-(2-methyl-1-oxopropane)cyclohexanone; caesium carbonate; trifluoroacetic acid; In dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm401752p

upstream raw materials:

1-(3-Trifluoromethylphenyl)hexahydro-1,4-diazepin-5-one

m-trifluoromethylphenyl iodide

tert-butyl 1,4-diazepine-1-carboxylate

Downstream raw materials:

C₁₅H₂₀ClF₃N₂

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