3-(4-Fluorophenyl)-3-(2,2,2-trifluoroacetamido)propanoic acid

Base Information

• Chemical Name: 3-(4-Fluorophenyl)-3-(2,2,2-trifluoroacetamido)propanoic acid
• CAS No.: 117291-16-4
• Molecular Formula: C11H9 F4 N O3
• Molecular Weight: 279.19
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID50382409
• Mol file: 117291-16-4.mol

Synonyms:117291-16-4;3-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid;3-(4-Fluorophenyl)-3-(2,2,2-trifluoroacetamido)propanoic acid;3-(4-fluorophenyl)-3-(trifluoroacetamido)propanoic acid;Benzenepropanoic acid, 4-fluoro-beta-[(2,2,2-trifluoroacetyl)amino]-;DTXSID50382409;NPQRPZRZZQVZIJ-UHFFFAOYSA-N;3-(4-Fluorophenyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanoic acid;MFCD01366669;AKOS005070285;CS-0335157;FT-0680320;3T-0660;A803744;EN300-12613382;J-510704;3-(4-Fluorophenyl)-3-(2,2,2-trifluoroacetamido)propanoicacid;(3R)-3-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate

Chemical Property of 3-(4-Fluorophenyl)-3-(2,2,2-trifluoroacetamido)propanoic acid

Chemical Property:

• Vapor Pressure: 6.71E-07mmHg at 25°C
• Melting Point: 135-137°C
• Boiling Point: 393.5°Cat760mmHg
• Flash Point: 191.8°C
• PSA: 66.40000
• Density: 1.441g/cm³
• LogP: 2.41090
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 279.05185580
• Heavy Atom Count: 19
• Complexity: 337

Purity/Quality:

98%min ^*data from raw suppliers

3-(4-Fluorophenyl)-3-(2,2,2-trifluoroacetamido)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(CC(=O)O)NC(=O)C(F)(F)F)F

Technology Process of 3-(4-Fluorophenyl)-3-(2,2,2-trifluoroacetamido)propanoic acid

There total 3 articles about 3-(4-Fluorophenyl)-3-(2,2,2-trifluoroacetamido)propanoic acid 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: 85.0%

3-amino-3-(4-fluorophenyl)propanoic acid (325-89-3) + trifluoroacetic anhydride (407-25-0) → N-Trifluoroacetyl-p-fluoro-DL-phenylalanin (117291-16-4)

Guidance literature:

for 0.5h; Ambient temperature;

DOI:10.1016/0223-5234(92)90029-Z

Reference yield:

4-fluorobenzaldehyde (459-57-4) → N-Trifluoroacetyl-p-fluoro-DL-phenylalanin (117291-16-4)

Guidance literature:

Multi-step reaction with 2 steps

1: ammonium acetate / ethanol / 6 h / Heating

2: trifluoroacetic acid / 0.5 h / Heating

With ammonium acetate; trifluoroacetic acid; In ethanol;

Reference yield:

→ N-Trifluoroacetyl-p-fluoro-DL-phenylalanin (117291-16-4)

Guidance literature:

p-F-Phenylalanin, Trifluoracetanhydrid;

DOI:10.1021/bi00732a026

upstream raw materials:

3-amino-3-(4-fluorophenyl)propanoic acid

trifluoroacetic anhydride

4-fluorobenzaldehyde

Downstream raw materials:

4-(4-Fluoro-phenyl)-imidazolidin-2-one

3-(4-Fluoro-phenyl)-3-(2,2,2-trifluoro-acetylamino)-propionyl chloride

Refernces

• 1、 Quermonne,Dallemagne,Louchahi-Raoul,Pilo,Rault,Robba. "Effective cerebral antihypoxic activity of new aminocyclopentanones". . p. 961 - 965. Retrieved 2007/10/02.