65710500
  -OEChem-05082413592D

 23 23  0     0  0  0  0  0  0999 V2000
    2.0000   -0.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.7010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0670    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
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9330    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
    4.8101    0.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65710500

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
255

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwIYAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwIAAAAADAaAmDAwAIAAAACIAqBSAAACAAAkBQAIiAEAAsgIIDKBFxCAIQAggAAIjYcIiICOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dichlorophenyl)-4,4,4-trifluoro-butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dichlorophenyl)-4,4,4-trifluorobutan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(2,4-dichlorophenyl)-4,4,4-trifluorobutan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dichlorophenyl)-4,4,4-tris(fluoranyl)butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dichlorophenyl)-4,4,4-trifluoro-butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H7Cl2F3O/c11-6-1-2-7(8(12)5-6)9(16)3-4-10(13,14)15/h1-2,5H,3-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
DKRSCABGOYPUSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
269.9826047

> <PUBCHEM_MOLECULAR_FORMULA>
C10H7Cl2F3O

> <PUBCHEM_MOLECULAR_WEIGHT>
271.06

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)Cl)C(=O)CCC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)Cl)C(=O)CCC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.9826047

> <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>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$