66479957
  -OEChem-06202408572D

 25 25  0     0  0  0  0  0  0999 V2000
    2.8660    2.9330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.2010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  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 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66479957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIYAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwIQAAAADAuBmFAywILAAACIAiVSUACCAAAhAgAIiAAAZIhIICLAkZHEIAhglADIyAcQgAAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9ClF3NO/c1-6-2-3-7(10(12,13)14)4-8(6)15-9(16)5-11/h2-4H,5H2,1H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
QGPKBSWLHPPIKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
251.0324761

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9ClF3NO

> <PUBCHEM_MOLECULAR_WEIGHT>
251.63

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(F)(F)F)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(F)(F)F)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.0324761

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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

$$$$
