Ethanol → 1-[4-(6-Fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-ol

반응식

[CH3:34][CH2:35][OH:36].[F:1][c:2]1[cH:3][c:4]2[c:5]([c:6](-[c:9]3[cH:10][cH:11][c:12]([O:15][CH2:16][CH:17]4[O:18][CH2:19]4)[cH:13][cH:14]3)[n:7][o:8]2)[cH:20][cH:21]1.[F:22][C:23]([c:24]1[c:25]([CH2:26][NH2:27])[cH:28][cH:29][cH:30][cH:31]1)([F:32])[F:33]>>[F:1][c:2]1[cH:3][c:4]2[c:5]([c:6](-[c:9]3[cH:10][cH:11][c:12]([O:15][CH2:16][CH:17]([OH:18])[CH2:19][NH:27][CH2:26][c:25]4[c:24]([C:23]([F:22])([F:32])[F:33])[cH:31][cH:30][cH:29][cH:28]4)[cH:13][cH:14]3)[n:7][o:8]2)[cH:20][cH:21]1

참가 물질

반응물 3

HCID 702Ethanol

HCID 764472-(Trifluoromethyl)benzylamine

HCID 179063276-Fluoro-3-[4-(oxiran-2-ylmethoxy)phenyl]-1,2-benzoxazole

생성물 1

HCID 179062611-[4-(6-Fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-ol

출처 및 근거

ORD 기록: ord-937abe2105ef41a2952b23d2449135d0
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

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