66475455
  -OEChem-06192423242D

 26 26  0     0  0  0  0  0  0999 V2000
    2.3660   -1.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66475455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQAAAADAiBmBAywILAAACYBiVSUACCAAAhAgAIiAEAZIgIoCLAkZGEIAhglADIyAcQgAAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyano-N-[2-methyl-5-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyano-N-[2-methyl-5-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyano-<I>N</I>-[2-methyl-5-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-cyano-N-[2-methyl-5-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyano-N-[2-methyl-5-(trifluoromethyl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyano-N-[2-methyl-5-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9F3N2O/c1-7-2-3-8(11(12,13)14)6-9(7)16-10(17)4-5-15/h2-3,6H,4H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
GAQATAWGLFDVSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
242.06669740

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9F3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
242.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(F)(F)F)NC(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(F)(F)F)NC(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
52.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.06669740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  12  8
7  10  8
7  8  8
8  11  8
9  10  8
9  12  8

$$$$
