1-(3-Fluorophenyl)cyclohexylamine

Base Information

• Chemical Name: 1-(3-Fluorophenyl)cyclohexylamine
• CAS No.: 125827-86-3
• Molecular Formula: C12H16 F N
• Molecular Weight: 193.264
• DSSTox Substance ID: DTXSID60154952
• Nikkaji Number: J294.333F
• Wikidata: Q83022392
• ChEMBL ID: CHEMBL254644
• Mol file: 125827-86-3.mol

Synonyms:1-(3-fluorophenyl)cyclohexylamine;3-F-PCA

Chemical Property of 1-(3-Fluorophenyl)cyclohexylamine

Chemical Property:

• Vapor Pressure: 0.00443mmHg at 25°C
• Boiling Point: 277.8°Cat760mmHg
• PKA: 9.09±0.70(Predicted)
• Flash Point: 132.9°C
• PSA: 26.02000
• Density: 1.068g/cm³
• LogP: 3.64410
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 193.126677677
• Heavy Atom Count: 14
• Complexity: 187

Purity/Quality:

97% ^*data from raw suppliers

1-(3-Fluorophenyl)Cyclohexylamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)(C2=CC(=CC=C2)F)N

Technology Process of 1-(3-Fluorophenyl)cyclohexylamine

There total 8 articles about 1-(3-Fluorophenyl)cyclohexylamine 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: 73.0%

1-(3-fluorophenyl)cyclohexanecarboxamide → 1-(3-fluorophenyl)cyclohexanamine (125827-86-3)

Guidance literature:

With sodium hypochlorite; sodium hydroxide; In butan-1-ol; at 0 - 20 ℃;

Reference yield:

1,5-dibromo-pentane (111-24-0) → 1-(3-fluorophenyl)cyclohexanamine (125827-86-3)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 50 °C

2: polyphosphoric acid / 6 h / 110 °C

3: sodium hydroxide; sodium hypochlorite / butan-1-ol / 0 - 20 °C

With sodium hypochlorite; sodium hydride; sodium hydroxide; In N,N-dimethyl-formamide; mineral oil; butan-1-ol;

Reference yield:

1-(3-fluorophenyl)cyclohexanecarbonitrile (214262-91-6) → 1-(3-fluorophenyl)cyclohexanamine (125827-86-3)

Guidance literature:

Multi-step reaction with 2 steps

1: polyphosphoric acid / 6 h / 110 °C

2: sodium hydroxide; sodium hypochlorite / butan-1-ol / 0 - 20 °C

With sodium hypochlorite; sodium hydroxide; In butan-1-ol;

upstream raw materials:

1-(3-fluorophenyl)cyclohexanol

bromo(3-fluorophenyl)magnesium

cyclohexanone

3-fluorophenylacetonitrile

Downstream raw materials:

2-((1-(3-fluorophenyl)cyclohexyl)amino)-N-hydroxypyrimidine-5-carboxamide