
 TMQ, 5-TrifluoroMe

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.5535    2.0488    4.2328 C   0  0  0  0  0
    3.2167    1.1147    3.2113 O   0  0  0  0  0
    3.3043    1.5616    1.9176 C   0  0  0  0  0
    3.0290    2.9009    1.5907 C   0  0  0  0  0
    3.1021    3.3649    0.2704 C   0  0  0  0  0
    3.4259    2.4564   -0.7421 C   0  0  0  0  0
    3.6692    1.1109   -0.4434 C   0  0  0  0  0
    3.6150    0.6492    0.8922 C   0  0  0  0  0
    3.8880   -0.6916    1.0222 O   0  0  0  0  0
    3.7957   -1.3120    2.2923 C   0  0  0  0  0
    4.0119    0.1831   -1.4010 O   0  0  0  0  0
    3.5492    0.4337   -2.7213 C   0  0  0  0  0
    2.8185    4.8125   -0.0640 C   0  0  0  0  0
    3.9540    5.8540    0.1825 C   0  0  0  0  0
    4.3067    6.0486    1.6540 C   0  0  0  0  0
    3.3235    6.5397    2.5297 C   0  0  0  0  0
    3.6087    6.6779    3.8775 C   0  0  0  0  0
    4.8646    6.3426    4.3827 C   0  0  0  0  0
    5.8852    5.8903    3.5468 C   0  0  0  0  0
    5.5943    5.7412    2.1600 C   0  0  0  0  0
    6.6821    5.3477    1.1795 C   0  0  0  0  0
    6.1424    4.8170   -0.1459 C   0  0  0  0  0
    5.1177    5.6917   -0.7054 N   0  0  0  0  0
    7.2545    5.5511    4.0919 C   0  0  0  0  0
    7.5290    4.2172    3.9769 F   0  0  0  0  0
    8.2552    6.1855    3.4105 F   0  0  0  0  0
    7.4803    5.8497    5.4005 F   0  0  0  0  0
    5.0601    6.4827    5.7277 O   0  0  0  0  0
    2.6763    7.1422    4.7659 O   0  0  0  0  0
    2.7108    2.7174    4.4354 H   0  0  0  0  0
    4.4580    2.6155    3.9872 H   0  0  0  0  0
    3.7527    1.4814    5.1475 H   0  0  0  0  0
    2.7370    3.5995    2.3690 H   0  0  0  0  0
    3.5036    2.8168   -1.7622 H   0  0  0  0  0
    4.5491   -0.9200    2.9818 H   0  0  0  0  0
    4.0115   -2.3764    2.1546 H   0  0  0  0  0
    2.7827   -1.2416    2.6999 H   0  0  0  0  0
    4.1599    1.2018   -3.2065 H   0  0  0  0  0
    2.4885    0.7080   -2.7337 H   0  0  0  0  0
    3.6608   -0.4908   -3.2958 H   0  0  0  0  0
    1.9171    5.1107    0.4886 H   0  0  0  0  0
    2.5193    4.8738   -1.1200 H   0  0  0  0  0
    3.5256    6.8169   -0.1326 H   0  0  0  0  0
    2.3421    6.8049    2.1472 H   0  0  0  0  0
    7.2998    6.2355    0.9909 H   0  0  0  0  0
    7.3271    4.5734    1.6074 H   0  0  0  0  0
    6.9716    4.7473   -0.8589 H   0  0  0  0  0
    5.7690    3.7987   -0.0144 H   0  0  0  0  0
    4.8164    5.3275   -1.6068 H   0  0  0  0  0
    4.2199    6.8439    6.0776 H   0  0  0  0  0
    1.8872    7.4197    4.2686 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 23  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
TMQ, 5-TrifluoroMe

>  <PubChem CID>
15133335

>  <Formula>
C20H22F3NO5

>  <Molecular Weight>
413.393000

>  <IUPAC Name>
5-(trifluoromethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C(=C3CCN2)C(F)(F)F)O)O

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C(=C3CCN2)C(F)(F)F)O)O

>  <InChI Std. ID>
InChI=1S/C20H22F3NO5/c1-27-15-7-10(8-16(28-2)19(15)29-3)6-13-12-9-14(25)18(26)17(20(21,22)23)11(12)4-5-24-13/h7-9,13,24-26H,4-6H2,1-3H3

>  <InChI Key>
BHLICJAYUSKMQT-UHFFFAOYSA-N

