737278
  -OEChem-06192423162D

 22 22  0     0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
737278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIYAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwIQAAAADAuBmFAwwILAAACIAiVSUACCAAAhAgAIiAAAZIhIICLAkZHEIAhglADIyAcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7ClF3NO/c10-5-8(15)14-7-4-2-1-3-6(7)9(11,12)13/h1-4H,5H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
GCSXEMRXTRHXIS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
237.0168260

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7ClF3NO

> <PUBCHEM_MOLECULAR_WEIGHT>
237.60

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

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

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.0168260

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  13  8
12  13  8
7  10  8
7  8  8
8  9  8
9  12  8

$$$$
