
 CHEMBL3701924

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.0983   -1.5595   -1.4661 C   0  0  0  0  0
    1.0531   -0.4287   -0.4295 C   0  0  0  0  0
   -0.2520    0.1594   -0.3404 O   0  0  0  0  0
   -1.2720   -0.8160   -0.0282 C   0  0  0  0  0
   -1.2135   -1.9878   -1.0482 C   0  0  0  0  0
    0.1181   -2.6212   -1.1724 N   0  0  0  0  0
   -1.2569   -1.1519    1.4584 C   0  0  0  0  0
   -1.3168   -2.4553    1.9615 C   0  0  0  0  0
   -1.3246   -2.6919    3.3438 C   0  0  0  0  0
   -1.3237   -1.6424    4.2712 C   0  0  0  0  0
   -1.2349   -0.3431    3.7680 C   0  0  0  0  0
   -1.2147   -0.1005    2.3879 C   0  0  0  0  0
   -1.2775   -1.9453    5.6354 N   0  0  0  0  0
   -1.8638   -1.0094    6.5873 C   0  0  0  0  0
   -1.7312   -1.5893    7.9790 C   0  0  0  0  0
   -0.5240   -1.4554    8.6763 C   0  0  0  0  0
   -0.3628   -2.0491    9.9291 C   0  0  0  0  0
   -1.3882   -2.8066   10.4958 C   0  0  0  0  0
   -2.6082   -2.9145    9.8266 C   0  0  0  0  0
   -2.7738   -2.3162    8.5685 C   0  0  0  0  0
   -1.0718   -3.3829   11.6898 O   0  0  0  0  0
   -1.8259   -4.5123   12.0917 C   0  0  0  0  0
   -1.1252   -5.1871   13.0326 F   0  0  0  0  0
   -2.9980   -4.1277   12.6345 F   0  0  0  0  0
   -2.0633   -5.3585   11.0673 F   0  0  0  0  0
    0.8915   -1.1565   -2.4647 H   0  0  0  0  0
    2.1013   -1.9975   -1.4942 H   0  0  0  0  0
    1.7484    0.3645   -0.7235 H   0  0  0  0  0
    1.3653   -0.7855    0.5586 H   0  0  0  0  0
   -2.2292   -0.3064   -0.2013 H   0  0  0  0  0
   -1.9595   -2.7543   -0.8116 H   0  0  0  0  0
   -1.4823   -1.5980   -2.0392 H   0  0  0  0  0
    0.3646   -3.0283   -0.2694 H   0  0  0  0  0
   -1.3562   -3.3188    1.3037 H   0  0  0  0  0
   -1.3447   -3.7224    3.6916 H   0  0  0  0  0
   -1.1614    0.5117    4.4325 H   0  0  0  0  0
   -1.1509    0.9290    2.0366 H   0  0  0  0  0
   -1.5671   -2.9011    5.8245 H   0  0  0  0  0
   -2.9222   -0.8340    6.3566 H   0  0  0  0  0
   -1.3544   -0.0390    6.5674 H   0  0  0  0  0
    0.3049   -0.9075    8.2338 H   0  0  0  0  0
    0.5863   -1.9444   10.4492 H   0  0  0  0  0
   -3.4459   -3.4653   10.2460 H   0  0  0  0  0
   -3.7221   -2.4355    8.0459 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
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 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701924

>  <PubChem CID>
68325652

>  <Formula>
C18H19F3N2O2

>  <Molecular Weight>
352.357000

>  <IUPAC Name>
4-[(2S)-morpholin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NCC3=CC=C(C=C3)OC(F)(F)F

>  <Isomeric SMILES>
C1CO[C@H](CN1)C2=CC=C(C=C2)NCC3=CC=C(C=C3)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H19F3N2O2/c19-18(20,21)25-16-7-1-13(2-8-16)11-23-15-5-3-14(4-6-15)17-12-22-9-10-24-17/h1-8,17,22-23H,9-12H2/t17-/m1/s1

>  <InChI Key>
HFQWIWDTZQPAMR-QGZVFWFLSA-N

