10400521
  -OEChem-05112401232D

 34 34  0     1  0  0  0  0  0999 V2000
    3.5981    2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10400521

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQAAAADCzBmBYyBoBABACAAiBCAAACCAAgIAAAiIAGCIgMJiKEsRuAMCAk0BEIqAfw0PEOQQABAAAIAACCAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine

> <PUBCHEM_IUPAC_NAME>
1-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]-1-methyl-ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16F3NO2/c1-7(16)4-8-5-11(18-3)9(12(13,14)15)6-10(8)17-2/h5-7H,4,16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WPGOTSORDNBMHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
263.11331324

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16F3NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
263.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC(=C(C=C1OC)C(F)(F)F)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC(=C(C=C1OC)C(F)(F)F)OC)N

> <PUBCHEM_CACTVS_TPSA>
44.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.11331324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  13  8
12  13  8
12  15  8
8  6  3
9  10  8
9  11  8

$$$$