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1,1,1,3,3,3-Hexafluoro-2-propanol → HCID 57656444, compound

HRID 911210
Notes
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Reaction equation

HRID 911210 reaction equation
[F:1][N+]1C(C(F)(F)F)=CC(C(F)(F)F)=CC=1S([O-])(=O)=O.[OH:20][C:21]1[C:31]2[CH2:30][CH2:29][N:28]([C:32](=[O:37])[C:33]([F:36])([F:35])[F:34])[CH2:27][CH2:26][C:25]=2[CH:24]=[CH:23][CH:22]=1.C(O)(C(F)(F)F)C(F)(F)F>C(Cl)Cl>[F:1][C:22]1[CH:23]=[CH:24][C:25]2[CH2:26][CH2:27][N:28]([C:32](=[O:37])[C:33]([F:36])([F:34])[F:35])[CH2:29][CH2:30][C:31]=2[C:21]=1[OH:20]
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

5

Reactant 3

HCID 135291,1,1,3,3,3-Hexafluoro-2-propanolHCID 27372911-Fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonateHCID 22219609HCID 22219609, compound

Product 1

HCID 57656444HCID 57656444, compoundYield 68%

Reagents, catalysts & solvents 1

HCID 6344DichloromethaneSolvent

Procedure

Add N-fluoro-4,6-bis(trifluoromethyl)-pyridinium 2-sulfonate (3.02 g, 9.6 mmol) to a stirred mixture of 6-hydroxy-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine (2.5 g, 9.6 mmol) and hexafluoro-2-propanol (10 mL) in DCM (150 mL). Stir at ambient temperature for 16 h. Concentrate the reaction mixture and partition the residue between EtOAc and 1N aqueous HCl. Wash the organic fraction with saturated aqueous NaHCO3, brine, dry over Na2SO4, filter and concentrate. Purify by chromatography on silica gel eluting with hexane/EtOAc (20:1, 10:1, 6:1, 5:1 and 3:1) to give 7-fluoro-6-hydroxy-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine as a white solid (1.8 g, 68%). Dissolve 7-fluoro-6-hydroxy-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine (1.5 g, 5.41 mmol) in a mixture of DCM (20 mL) and pyridine (2 mL) and cool in an ice bath. Add dropwise to the stirred solution a mixture of trifluoromethanesulfonic anhydride (1.64 mL, 9.74 mmol) in DCM and stir the reaction for 1.5 h at ambient temperature. Dilute the reaction with DCM (300 mL) and wash with 2.5N aqueous HCl. Dry the organic fraction over Na2SO4, filter and concentrate to give the title product as a white solid (2.2 g, 99%). MS (ES+) m/z: 410 (M+H)+.

Workup

  1. concentrationConcentrate the reaction mixture
  2. custompartition the residue between EtOAc and 1N aqueous HCl
  3. washWash the organic fraction with saturated aqueous NaHCO3, brine
  4. dry with materialdry over Na2SO4
  5. filtrationfilter
  6. concentrationconcentrate
  7. customPurify by chromatography on silica gel eluting with hexane/EtOAc (20:1, 10:1, 6:1, 5:1 and 3:1)

Sources & evidence

ORD record
ord-ccc918aabc1c4ca685715bec35147977
Source dataset
uspto-grants-2011_09
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08022062B2

Reaction notes

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On this pageParticipantsProcedureWorkupSources & evidenceReaction notes