Bromide ion → 4-(trans-4-n-Pentylcyclohexyl)-2,6-difluoro-4'-trifluoromethoxybiphenyl

HRID 211312Notes

Reaction equation

HRID 211312 reaction equation
[B:21]([OH:22])([OH:23])[OH:24].[Br-:57].[Br:1][c:2]1[cH:3][cH:4][c:5]([O:8][C:9]([F:10])([F:11])[F:12])[cH:6][cH:7]1.[C:73](=[O:74])([O-:75])[O-:76].[CH2:25]([CH2:26][CH2:27][CH2:28][CH3:29])[CH:30]1[CH2:31][CH2:32][CH:33]([c:36]2[cH:37][c:38]([F:44])[c:39]([I:43])[c:40]([F:42])[cH:41]2)[CH2:34][CH2:35]1.[CH2:45]([CH:46]1[CH2:47][CH2:48][C:49](=[O:50])[CH2:51][CH2:52]1)[CH2:53][CH2:54][CH2:55][CH3:56].[CH2:79]1[O:80][CH2:81][CH2:82][CH2:83]1.[CH2:84]1[O:85][CH2:86][CH2:87][CH2:88]1.[CH3:13][O:14][B:15]([O:16][CH3:17])[O:18][CH3:19].[CH3:67][CH2:68][CH2:69][CH2:70][Li:71].[CH3:89][N:90]([CH3:91])[CH2:92][CH2:93][N:94]([CH3:95])[CH3:96].[CH3:97][c:98]1[cH:99][cH:100][cH:101][cH:102][cH:103]1.[ClH:20].[F:58][c:59]1[cH:60][c:61]([Mg+:62])[cH:63][c:64]([F:65])[cH:66]1.[I:72].[Na+:77].[Na+:78].[OH2:104]>>[c:2]1(-[c:39]2[c:38]([F:44])[cH:37][c:36]([CH:33]3[CH2:32][CH2:31][CH:30]([CH2:25][CH2:26][CH2:27][CH2:28][CH3:29])[CH2:35][CH2:34]3)[cH:41][c:40]2[F:42])[cH:3][cH:4][c:5]([O:8][C:9]([F:10])([F:11])[F:12])[cH:6][cH:7]1

Participants

17

Reactant 16

HCID 259Bromide ionHCID 313Hydrochloric AcidHCID 923Sodium ion2×HCID 962WaterHCID 1140TolueneHCID 7628Boric AcidHCID 8028Tetrahydrofuran2×HCID 8037N,N,N',N'-TetramethylethylenediamineHCID 8470Trimethyl borateHCID 19660Carbonate IonHCID 24841Hydrogen iodideHCID 5210081-Bromo-4-(trifluoromethoxy)benzeneHCID 5660974-PentylcyclohexanoneHCID 18348275(4-Pentyl-cyclohexyl)-3,5-difluoro-4-iodobenzeneHCID 178418339ButyllithiumHCID 178505931HCID 178505931, compound

Product 1

HCID 149851854-(trans-4-n-Pentylcyclohexyl)-2,6-difluoro-4'-trifluoromethoxybiphenyl

Sources & evidence

ORD record
ord-dce946de298943e39a8ff1f19515d2f9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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