(3-Chloro-4-fluorophenyl)[4-fluoro-4-(hydroxymethyl)-1-piperidinyl]methanone

Base Information

• Chemical Name: (3-Chloro-4-fluorophenyl)[4-fluoro-4-(hydroxymethyl)-1-piperidinyl]methanone
• CAS No.: 208111-36-8
• Molecular Formula: C13H14ClF2NO2
• Molecular Weight: 289.709
• DSSTox Substance ID: DTXSID40444500
• Wikidata: Q72451196
• Mol file: 208111-36-8.mol

Synonyms:208111-36-8;(3-Chloro-4-fluorophenyl)[4-fluoro-4-(hydroxymethyl)-1-piperidinyl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone;N-(3-CHLORO-4-FLUOROBENZOYL)-4-FLUORO-4-N-(3-CHLORO-4-FLUOROBENZOYL)-4-FLUORO-4-HYDROXYMETHYLPIPERIDINE;(3-chloro-4-fluoro-phenyl)-[4-fluoro-4-(hydroxymethyl)-1-piperidyl]methanone;SCHEMBL6983237;DTXSID40444500;MRTJHZXTEXDQIU-UHFFFAOYSA-N;(4-fluoro-4-hydroxymethylpiperidin-1-yl)-(3-chloro-4-fluorophenyl)methanone;AKOS015913062;(3-CHLORO-4-FLUORO-PHENYL)-(4-FLUORO-4-HYDROXYMETHYL-PIPERIDIN-1-YL)-METHANONE;FT-0659685;A814932;1-(3-Chloro-4-fluorobenzoyl)-4-fluoro-4-piperidine-methanol;(3-Chloro-4-fluorophenyl)[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone

Chemical Property of (3-Chloro-4-fluorophenyl)[4-fluoro-4-(hydroxymethyl)-1-piperidinyl]methanone

Chemical Property:

• Melting Point: 188-190℃
• Boiling Point: 442.537 °C at 760 mmHg
• PKA: 14.94±0.10(Predicted)
• Flash Point: 221.439 °C
• PSA: 40.54000
• Density: 1.38g/cm³
• LogP: 2.35360
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 289.0681127
• Heavy Atom Count: 19
• Complexity: 335

Purity/Quality:

97% ^*data from raw suppliers

(3-CHLORO-4-FLUOROPHENYL)[4-FLUORO-4-(HYDROXYMETHYL)-1-PIPERIDINYL]METHANONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCC1(CO)F)C(=O)C2=CC(=C(C=C2)F)Cl

Technology Process of (3-Chloro-4-fluorophenyl)[4-fluoro-4-(hydroxymethyl)-1-piperidinyl]methanone

There total 5 articles about (3-Chloro-4-fluorophenyl)[4-fluoro-4-(hydroxymethyl)-1-piperidinyl]methanone 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: 50.0%

N-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro<2,5>octane (208111-51-7) → N-(3-chloro-4-fluorobenzoyl)-4-fluoro-4-hydroxymethylpiperidine (208111-36-8)

Guidance literature:

With pyridine hydrogenfluoride; In dichloromethane; a) -10 deg C, 15 min, b) RT, 16 h;

DOI:10.1021/jm9806906

Reference yield:

4,4-ethylenedioxy-piperidine (177-11-7) → N-(3-chloro-4-fluorobenzoyl)-4-fluoro-4-hydroxymethylpiperidine (208111-36-8)

Guidance literature:

Multi-step reaction with 4 steps

1: TEA / CHCl₃ / 17 h / Ambient temperature

2: 80 percent aq. formic acid, CuSO₄ / 16 h / 80 °C

3: dimethylsulfoxide / 3.5 h / 60 °C

4: 50 percent / HF*pyridine / CH₂Cl₂ / a) -10 deg C, 15 min, b) RT, 16 h

With formic acid; TEA; pyridine hydrogenfluoride; copper(II) sulfate; In dichloromethane; chloroform; dimethyl sulfoxide;

DOI:10.1021/jm9806906

Reference yield:

3-chloro-4-fluorobenzoyl chloride (65055-17-6) → N-(3-chloro-4-fluorobenzoyl)-4-fluoro-4-hydroxymethylpiperidine (208111-36-8)

Guidance literature:

Multi-step reaction with 4 steps

1: TEA / CHCl₃ / 17 h / Ambient temperature

2: 80 percent aq. formic acid, CuSO₄ / 16 h / 80 °C

3: dimethylsulfoxide / 3.5 h / 60 °C

4: 50 percent / HF*pyridine / CH₂Cl₂ / a) -10 deg C, 15 min, b) RT, 16 h

With formic acid; TEA; pyridine hydrogenfluoride; copper(II) sulfate; In dichloromethane; chloroform; dimethyl sulfoxide;

DOI:10.1021/jm9806906

upstream raw materials:

N-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro<2,5>octane

4,4-ethylenedioxy-piperidine

3-chloro-4-fluorobenzoyl chloride

1-[(3-chloro-4-fluorophenyl)carbonyl]piperidin-4-one

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