Acetone → Trifluoroacetic acid

HRID 2340078Notes

Reaction equation

HRID 2340078 reaction equation
[CH3:56][C:57](=[O:58])[CH3:59].[CH:40]([N:41]([CH:42]([CH3:43])[CH3:44])[CH2:45][CH3:46])([CH3:47])[CH3:48].[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][CH:6]([c:7]1[cH:8][cH:9][c:10]([O:13][CH2:14][CH:15]([F:16])[F:17])[cH:11][cH:12]1)[c:18]1[n:19][c:20]([NH:23][c:24]2[cH:25][c:26]([F:37])[c:27](-[n:30]3[n:31][c:32]([CH3:36])[n:33][c:34]3[CH3:35])[cH:28][cH:29]2)[n:21][nH:22]1.[F:49][C:50]([C:51](=[O:52])[OH:53])([F:54])[F:55].[I-:39].[Na+:38]>>[CH2:2]1[CH2:3][CH2:4][CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([O:13][CH2:14][CH:15]([F:16])[F:17])[cH:11][cH:12]2)[c:18]2[n:19][c:20]([NH:23][c:24]3[cH:25][c:26]([F:37])[c:27](-[n:30]4[n:31][c:32]([CH3:36])[n:33][c:34]4[CH3:35])[cH:28][cH:29]3)[n:21][n:22]21.[F:49][C:50]([C:51](=[O:52])[OH:53])([F:54])[F:55]

Participants

8

Reactant 6

HCID 180AcetoneHCID 923Sodium ionHCID 6422Trifluoroacetic acidHCID 30165Iodide IonHCID 81531DiisopropylethylamineHCID 866499325-(5-chloro-1-(4-(2,2-difluoroethoxy)phenyl)pentyl)-N-(4-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-3-fluorophenyl)-1H-1,2,4-triazol-3-amine

Product 2

HCID 6422Trifluoroacetic acidHCID 581101479-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

Sources & evidence

ORD record
ord-dd4a6444b4574352948e848581bbe8d5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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