Chloride → 2-Amino-5-{[4,4-dimethyl-6-fluoro-2-hydroxy-5-methoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-8-fluoro-quinoline

HRID 153692Notes

Reaction equation

HRID 153692 reaction equation
[Cl-:48].[Cl-:49].[Cl-:50].[Cl-:51].[F:1][c:2]1[c:3]([O:20][CH3:21])[c:4]([C:8]([CH2:9][C:10]([CH:11]=[O:12])([C:13]([F:14])([F:15])[F:16])[OH:17])([CH3:18])[CH3:19])[cH:5][cH:6][cH:7]1.[NH2:22][c:23]1[cH:24][cH:25][c:26]([F:27])[c:28]2[c:29]1[cH:30][cH:31][c:32](=[O:33])[nH:34]2.[NH2:35][c:36]1[n:37][c:38]2[c:39]([F:47])[cH:40][cH:41][c:42]([NH2:46])[c:43]2[cH:44][cH:45]1.[Ti+4:52]>>[F:1][c:2]1[c:3]([O:20][CH3:21])[c:4]2[c:5]([cH:6][cH:7]1)[CH:11]([NH:46][c:42]1[cH:41][cH:40][c:39]([F:47])[c:38]3[n:37][c:36]([NH2:35])[cH:45][cH:44][c:43]31)[C:10]([C:13]([F:14])([F:15])[F:16])([OH:17])[CH2:9][C:8]2([CH3:18])[CH3:19]

Participants

6

Reactant 5

HCID 312Chloride4×HCID 114942Titanium cation (4+)HCID 179890864-(3-Fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanalHCID 179891522,5-Diamino-8-fluoroquinolineHCID 179891895-amino-8-fluoroquinolin-2(1H)-one

Product 1

HCID 686798322-Amino-5-{[4,4-dimethyl-6-fluoro-2-hydroxy-5-methoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-8-fluoro-quinoline

Sources & evidence

ORD record
ord-6847c0051c074675877de24d2b8989be
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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