(S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanamine

Base Information

• Chemical Name: (S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanamine
• CAS No.: 127733-40-8
• Molecular Formula: C10H9F6N
• Molecular Weight: 257.179
• Hs Code.: 2921490090
• DSSTox Substance ID: DTXSID10363693
• Nikkaji Number: J1.895.302A
• Wikidata: Q72447343
• Mol file: 127733-40-8.mol

Synonyms:127733-40-8;(S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanamine;(S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethylamine;(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;(S)-1-(3,5-Bistrifluoromethylphenyl)ethylamine;(S)-1-[3,5-Bis(trifluoromethyl)phenyl)ethylamine;(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-amine;(R)-1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHYLAMINE HCL;C10H9F6N;(s)-1-(3,5-bis(trifluoromethyl)phenyl)ethylamine;(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethylamine;SCHEMBL336049;DTXSID10363693;MFCD03093013;AKOS016842439;AC-29402;PS-11099;CS-0000153;EN300-1938005;(S)-1-(3,5-Bis-trifluoromethylphenyl)ethylamine;(S)-1-(3,5-bis(trifluoromethyl)phenyl)ethan-1-amine;(S)-3,5-Bis(trifluoromethyl)-alpha-methylbenzenemethanamine;(S)-1-[3,5-bis(trifluoromethyl)phenyl]ethylamine, AldrichCPR;(S)-alpha-methyl-3,5-bis(trifluoromethyl)-benzenemethanamine;Benzenemethanamine, alpha-methyl-3,5-bis(trifluoromethyl)-, (alphaS)-

Chemical Property of (S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanamine

Chemical Property:

• Boiling Point: 168.856 °C at 760 mmHg
• PKA: 8.39±0.10(Predicted)
• Flash Point: 66.334 °C
• PSA: 26.02000
• Density: 1.328 g/cm³
• LogP: 4.44420
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 257.06391826
• Heavy Atom Count: 17
• Complexity: 237

Purity/Quality:

98%min ^*data from raw suppliers

(S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)N
• Isomeric SMILES: C[C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)N
• Uses: (R)-1-(3,5-Bis(Trifluoromethyl)phenyl)ethanamine Hydrochloride is a useful reactant for the preparation of palladium complexes with chiral pincer ligands.

Technology Process of (S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanamine

There total 21 articles about (S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanamine 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: 98.0%

[(S)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethyl]-((S)-1-phenyl-ethyl)-amine (384824-41-3) → (S)-α-(3,5-bis(trifluoromethyl)phenyl)ethylamine (127733-40-8)

Guidance literature:

With water; hydrogen; palladium on activated charcoal; In methanol; at 60 ℃; for 12h; under 3750.3 Torr;

DOI:10.1021/ol034014w

Reference yield: 75.0%

[(S)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethyl]-((S)-1-phenyl-ethyl)-amine (384824-41-3) + [(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethyl]-((S)-1-phenyl-ethyl)-amine (511256-29-4) → (S)-α-(3,5-bis(trifluoromethyl)phenyl)ethylamine (127733-40-8) + (R)-α-(3,5-bis(trifluoromethyl)phenyl)ethylamine (127733-47-5)

Guidance literature:

With hydrogen; 5%-palladium/activated carbon; In ethanol; at 55 ℃; for 12h; under 1500.15 Torr;

Reference yield:

(R)-O-acetyl-1-(3,5-bis(trifluoromethyl)phenyl)ethanol (534613-13-3) → (S)-α-(3,5-bis(trifluoromethyl)phenyl)ethylamine (127733-40-8)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrogenchloride / methanol; water / 3 h / 50 °C

2: diethylazodicarboxylate; triphenylphosphine / tetrahydrofuran / 6 h / 0 - 20 °C / Inert atmosphere

3: hydrazine hydrate / tetrahydrofuran; ethanol / 5 h / 60 °C

With hydrogenchloride; hydrazine hydrate; triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; methanol; ethanol; water;

DOI:10.1039/c5ra06959a

upstream raw materials:

3,5-bis(trifluoromethyl)acetophenone O-methyloxime

[(S)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethyl]-((S)-1-phenyl-ethyl)-amine

N-(1-(3,5-bis(trifluoromethyl)phenyl)ethyl)formamide

3,5-bis(trifluoromethyl)phenyl methyl ketone

Downstream raw materials:

C₇H₈O₃S*C₁₀H₉F₆N

(S)-N-[1-(3,5-bistrifluoromethylphenyl)ethyl]acetamide

(S,E)-N-(1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-3-(6-bromopyridin-2-yl)-2-cyanoacrylamide

C₈H₈O₃*C₁₀H₉F₆N

Refernces

• 1、 -. "AGENT FOR INHIBITING EXPRESSION OF NPC1L1 AND/OR LIPG MRNA AND AGENT FOR PREVENTING AND/OR TREATING OBESITY". . . Retrieved 2014/10/16.
• 2、 -. "OPTICALLY ACTIVE DIBENZYLAMINE DERIVATIVE, AND MANUFACTURING METHOD FOR SAME". . . Retrieved 2013/04/23.