3386
  -OEChem-05152410512D

 40 41  0     1  0  0  0  0  0999 V2000
    7.3301    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADBThmBYyBoLABACAAiBCAAACCAAgIAAIiIAOCIgMJiKEsRqGOCCm0BEIqAeQwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

> <PUBCHEM_IUPAC_NAME>
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RTHCYVBBDHJXIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
309.13404868

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18F3NO

> <PUBCHEM_MOLECULAR_WEIGHT>
309.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
21.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.13404868

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
11  14  8
12  15  8
12  16  8
13  18  8
14  18  8
15  20  8
16  21  8
17  20  8
17  21  8
6  7  3
8  10  8
8  11  8

$$$$