(1S)-2,2,2-Trifluoro-1-(4-fluorophenyl)ethylamine

Base Information

• Chemical Name: (1S)-2,2,2-Trifluoro-1-(4-fluorophenyl)ethylamine
• CAS No.: 929804-89-7
• Molecular Formula: C₈H₇F₄N
• Molecular Weight: 193.144
• DSSTox Substance ID: DTXSID501225440
• Nikkaji Number: J2.433.837A
• Mol file: 929804-89-7.mol

Synonyms:929804-89-7;(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYLAMINE;(S)-2,2,2-TRIFLUORO-1-(4-FLUORO-PHENYL)-ETHYLAMINE;(S)-2,2,2-Trifluoro-1-(4-fluorophenyl)ethylamine;(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHANAMINE;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethan-1-amine;(S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHANAMINE;(S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethan-1-amine;SCHEMBL14305986;FRDAKAYQSQLWRW-ZETCQYMHSA-N;DTXSID501225440;MFCD07374562;AKOS015924829;EN300-177950;AU-004/43509048;(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYLAMINE HCl

Chemical Property of (1S)-2,2,2-Trifluoro-1-(4-fluorophenyl)ethylamine

Chemical Property:

• Vapor Pressure: 0.354mmHg at 25°C
• Refractive Index: 1.452
• Boiling Point: 198.7 °C at 760 mmHg
• PKA: 6.10±0.10(Predicted)
• Flash Point: 87.6 °C
• PSA: 26.02000
• Density: 1.311 g/cm³
• LogP: 3.08810
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 193.05146188
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

98%min ^*data from raw suppliers

(1S)-2,2,2-Trifluoro-1-(4-fluorophenyl)ethan-1-amine 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(C(F)(F)F)N)F
• Isomeric SMILES: C1=CC(=CC=C1[C@@H](C(F)(F)F)N)F

Technology Process of (1S)-2,2,2-Trifluoro-1-(4-fluorophenyl)ethylamine

There total 5 articles about (1S)-2,2,2-Trifluoro-1-(4-fluorophenyl)ethylamine 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: 91.0%

(R)-2-methyl-N-((S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl)propane-2-sulfinamide → (S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethan-1-amine (929804-89-7)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; methanol; at 20 ℃;

Reference yield:

C12H15F4NOS → 2,2,2-trifluoro-1-(4-fluorophenyl)ethan-1-amine (852443-99-3,929804-89-7)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; methanol; at 20 ℃; for 1h;

DOI:10.1039/c6cc10124k

Reference yield:

2,2,2-trifluoro-1-(4-fluorophenyl)ethanone (655-32-3) → 2,2,2-trifluoro-1-(4-fluorophenyl)ethan-1-amine (852443-99-3,929804-89-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: titanium(IV) isopropylate / diethyl ether / 24 h / 50 °C

1.2: 3 h / -20 °C

2.1: hydrogenchloride / 1,4-dioxane; methanol / 1 h / 20 °C

With titanium(IV) isopropylate; hydrogenchloride; In 1,4-dioxane; methanol; diethyl ether;

DOI:10.1039/c6cc10124k

upstream raw materials:

2,2,2-trifluoro-1-(4-fluorophenyl)ethanone

Refernces

• 1、 Zhang, Xue,Wang, Xin,Gao, Yuelei,Xu, Xianxiu. "Silver-catalyzed formal [3+2]-cycloaddition of α-trifluoromethylated methyl isocyanides: a facile stereoselective synthesis of CF3-substituted heterocycles". . p. 2427 - 2430. Retrieved 2017/03/01.