4,4,4-Trifluorovaline

Base Information

• Chemical Name: 4,4,4-Trifluorovaline
• CAS No.: 16063-79-9
• Molecular Formula: C₅H₈F₃NO₂
• Molecular Weight: 171.119
• Hs Code.: 2922499990
• NSC Number: 90439
• DSSTox Substance ID: DTXSID20936352
• Nikkaji Number: J3.118.434G
• Mol file: 16063-79-9.mol

Synonyms:4,4,4-trifluoro-DL-valine;4,4,4-trifluorovaline

Chemical Property of 4,4,4-Trifluorovaline

Chemical Property:

• Vapor Pressure: 0.203mmHg at 25°C
• Melting Point: 245-248 °C
• Refractive Index: 1.4
• Boiling Point: 193.3 °C at 760 mmHg
• PKA: 1.95±0.10(Predicted)
• Flash Point: 70.7 °C
• PSA: 63.32000
• Density: 1.352 g/cm³
• LogP: 1.29700
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: -1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 171.05071298
• Heavy Atom Count: 11
• Complexity: 156

Purity/Quality:

99% ^*data from raw suppliers

4,4,4-Trifluoro-DL-valine 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,T
• Hazard Codes: Xi,T

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(C(=O)O)N)C(F)(F)F

Technology Process of 4,4,4-Trifluorovaline

There total 6 articles about 4,4,4-Trifluorovaline 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: 78.0%

N-acetyl-4,4,4-trifluorovaline (96563-55-2) → 2-amino-4,4,4-trifluoro-3-methylbutanoic acid (16063-79-9)

Guidance literature:

With hydrogenchloride; for 20h; Heating;

DOI:10.1021/jo00280a014

Reference yield:

3-trifluoromethyl-2-butenoic acid (93404-33-2) → 2-amino-4,4,4-trifluoro-3-methylbutanoic acid (16063-79-9)

Guidance literature:

Multi-step reaction with 4 steps

1: H₂ / Pd-C

2: (i) Br₂, PCl₃, (ii) /BRN= 1718733/

3: NaN₃

4: (i) H₂, Pd-C, (ii) HCl

With sodium azide; hydrogen; palladium on activated charcoal;

DOI:10.1021/jm00333a034

Reference yield:

(-)-3-trifluoromethylbutanoic acid (348-75-4,162878-31-1) → 2-amino-4,4,4-trifluoro-3-methylbutanoic acid (16063-79-9)

Guidance literature:

Multi-step reaction with 3 steps

1: (i) Br₂, PCl₃, (ii) /BRN= 1718733/

2: NaN₃

3: (i) H₂, Pd-C, (ii) HCl

With sodium azide;

DOI:10.1021/jm00333a034

upstream raw materials:

2-Azido-4,4,4-trifluoro-3-methyl-butyric acid ethyl ester

N-acetyl-4,4,4-trifluorovaline

2-Acetylamino-2-(1-benzenesulfonylmethyl-2,2,2-trifluoro-ethyl)-malonic acid diethyl ester

(-)-3-trifluoromethylbutanoic acid

Refernces

• 1、 Ojima, Iwao,Kato, Koji,Nakahashi, Kazuaki,Fuchikami, Takamasa,Fujita, Makoto. "New and Effective Routes to Fluoro Analogues of Aliphatic and Aromatic Amino Acids". . p. 4511 - 4522. Retrieved 2007/10/02.