4541
  -OEChem-04262410012D

 37 38  0     1  0  0  0  0  0999 V2000
    7.0010    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4541

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADBThmBYwBoBABACAAiBCAAACCAAgIAAIiIAGCIgMJiKEsRqCOCCm0BEIqAeQwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2

> <PUBCHEM_IUPAC_INCHIKEY>
WIQRCHMSJFFONW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
295.11839862

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16F3NO

> <PUBCHEM_MOLECULAR_WEIGHT>
295.30

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

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

> <PUBCHEM_CACTVS_TPSA>
35.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.11839862

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
10  14  8
11  15  8
12  16  8
13  18  8
14  19  8
15  20  8
16  20  8
17  18  8
17  19  8
6  7  3
8  11  8
8  12  8

$$$$