Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-

Base Information

Chemical Name:Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-
CAS No.:491869-01-3
Molecular Formula:C₂₅H₁₉F₁₀NO₄
Molecular Weight:587.414
Hs Code.:
UNII:2JN104XMOK
Nikkaji Number:J1.803.233C
Wikidata:Q27254832
Pharos Ligand ID:G985W19W3BZQ
ChEMBL ID:CHEMBL323312

Synonyms:4-(2-(3,4-bis-difluoromethoxyphenyl)-2-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-ethyl)-3-methylpyridine-1-oxide;L-826,141

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Chemical Property of Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-

Chemical Property:

XLogP3:6.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:14
Rotatable Bond Count:9
Exact Mass:587.11543971
Heavy Atom Count:40
Complexity:777

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC1=C(C=C[N+](=C1)[O-])CC(C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)C3=CC(=C(C=C3)OC(F)F)OC(F)F

Technology Process of Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-

There total 10 articles about Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)- 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:

: 2-{4-[1-(3,4-bis-difluoromethoxy-phenyl)-2-(3-methyl-pyridin-4-yl)-ethyl]-phenyl}-1,1,1,3,3,3-hexafluoro-propan-2-ol

: 491869-01-3
4-[2-(3,4-bisdifluoromethoxyphenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl]-3-methylpyridine-1-oxide

Guidance literature:: With MMPP; In methanol; dichloromethane; at 20 ℃; for 3h;
DOI:10.1016/S0960-894X(02)00615-7

Reference yield:

: 583-58-4
3,4-Lutidin

: 491869-01-3
4-[2-(3,4-bisdifluoromethoxyphenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl]-3-methylpyridine-1-oxide

Guidance literature:: Multi-step reaction with 5 steps

1.1: LDA / tetrahydrofuran / 0.5 h / -78 °C

1.2: 75 percent / tetrahydrofuran / 1 h / -78 - 0 °C

2.1: KHMDS; HMPA / tetrahydrofuran / 0.5 h / 20 °C

2.2: HMPA / tetrahydrofuran / 18 h / 55 °C

3.1: 2N LiOH / tetrahydrofuran; methanol / 1 h / 65 °C

3.2: 4N aq. HCl

4.1: TBAF / tetrahydrofuran / 6 h / 65 °C

5.1: MMPP / CH₂Cl₂; methanol / 3 h / 20 °C

With N,N,N,N,N,N-hexamethylphosphoric triamide; lithium hydroxide; tetrabutyl ammonium fluoride; potassium hexamethylsilazane; lithium diisopropyl amide; In tetrahydrofuran; methanol; dichloromethane;
DOI:10.1016/S0960-894X(02)00615-7

Reference yield:

: 106-37-6
1.4-dibromobenzene

: 491869-01-3
4-[2-(3,4-bisdifluoromethoxyphenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl]-3-methylpyridine-1-oxide

Guidance literature:: Multi-step reaction with 8 steps

1.1: BuLi / diethyl ether / 0.5 h / -78 °C

1.2: 75 percent / diethyl ether / 2 h / -50 °C

2.1: 95 percent / iPr₂NEt / CH₂Cl₂ / 18 h / 20 °C

3.1: Mg / tetrahydrofuran / 1.5 h / Heating

3.2: tetrahydrofuran / 1.5 h / -78 °C

4.1: SOCl₂; pyridine / toluene / 0.5 h / 20 °C

5.1: KHMDS; HMPA / tetrahydrofuran / 0.5 h / 20 °C

5.2: HMPA / tetrahydrofuran / 18 h / 55 °C

6.1: 2N LiOH / tetrahydrofuran; methanol / 1 h / 65 °C

6.2: 4N aq. HCl

7.1: TBAF / tetrahydrofuran / 6 h / 65 °C

8.1: MMPP / CH₂Cl₂; methanol / 3 h / 20 °C

With pyridine; N,N,N,N,N,N-hexamethylphosphoric triamide; lithium hydroxide; n-butyllithium; thionyl chloride; tetrabutyl ammonium fluoride; potassium hexamethylsilazane; magnesium; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; methanol; diethyl ether; dichloromethane; toluene; 3.2: Grignard reaction;
DOI:10.1016/S0960-894X(02)00615-7