3-(Trifluoromethyl)pyrrolidine

Base Information

• Chemical Name: 3-(Trifluoromethyl)pyrrolidine
• CAS No.: 644970-41-2
• Molecular Formula: C5H8F3N

• Molecular Weight: 139.12
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30408893
• Nikkaji Number: J3.203.458F
• Mol file: 644970-41-2.mol

Synonyms:3-(trifluoromethyl)pyrrolidine;644970-41-2;3-trifluoromethylpyrrolidine;3-TRIFLUOROMETHYL-PYRROLIDINE;MFCD03840112;Pyrrolidine, 3-(trifluoromethyl)-;SCHEMBL512534;4-(trifluoromethyl)pyrrolidine;3-(trifluo-romethyl)pyrrolidine;DTXSID30408893;AKOS005259019;AB74290;AB74292;PB21830;BS-13157;BB 0260845;CS-0057495;FT-0685884;EN300-89702;F1907-0854

Chemical Property of 3-(Trifluoromethyl)pyrrolidine

Chemical Property:

• Vapor Pressure: 60.3mmHg at 25°C
• Refractive Index: 1.368
• Boiling Point: 88.8 °C at 760 mmHg
• Flash Point: 7.5 °C
• PSA: 12.03000
• Density: 1.18 g/cm³
• LogP: 2.28900
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 139.06088375
• Heavy Atom Count: 9
• Complexity: 98.9

Purity/Quality:

99% ^*data from raw suppliers

3-(Trifluoromethyl)pyrrolidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCC1C(F)(F)F

Technology Process of 3-(Trifluoromethyl)pyrrolidine

There total 1 articles about 3-(Trifluoromethyl)pyrrolidine 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: 66.0%

pyrrolidine (123-75-1) + Togni's reagent II (887144-94-7) → 3-(trifluoromethyl)pyrrolidine (644970-41-2)

Guidance literature:

With sodium decatungstate; sulfuric acid; copper dichloride; In water; acetonitrile; at 20 - 30 ℃; Reagent/catalyst; regioselective reaction; Irradiation;

DOI:10.1038/s41557-020-0436-1

Reference yield: 54.0%

3-(trifluoromethyl)pyrrolidine (644970-41-2) + 3-[3-({3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}methyl)-1H-1,2,4-triazol-1-yl]pyridine-2-carboxylic acid → 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-{[1-(2-{[3-(trifluoromethyl)pyrrolidin-1-yl]carbonyl}pyridin-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

Guidance literature:

3-[3-({3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}methyl)-1H-1,2,4-triazol-1-yl]pyridine-2-carboxylic acid; With HATU; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

3-(trifluoromethyl)pyrrolidine; With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 ℃;

Reference yield: 41.0%

3-(trifluoromethyl)pyrrolidine (644970-41-2) + 3-chloro-2-[3-({3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}methyl)-1H-1,2,4-triazol-1-yl]benzoic acid → 5-(4-chlorophenyl)-2-{[1-(2-chloro-6-{[3-(trifluoromethyl)pyrrolidin-1-yl]carbonyl}phenyl)-1H-1,2,4-triazol-3-yl]methyl}-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

Guidance literature:

3-chloro-2-[3-({3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}methyl)-1H-1,2,4-triazol-1-yl]benzoic acid; With HATU; In N,N-dimethyl-formamide; at 20 ℃; for 3h;

3-(trifluoromethyl)pyrrolidine; With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 ℃;

upstream raw materials:

pyrrolidine

Togni's reagent II

Refernces