59637289
  -OEChem-05102413252D

 24 24  0     1  0  0  0  0  0999 V2000
    2.0000    1.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59637289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
264

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMcAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADQCAmBgyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-fluoranyl-4-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-fluoro-4-(trifluoromethyl)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8F4O2/c1-5(9(15)16)6-2-3-7(8(11)4-6)10(12,13)14/h2-5H,1H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
FURRMCVIPICODK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
236.04604214

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8F4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
236.16

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.04604214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  14  8
12  13  8
12  14  8
7  11  3
8  10  8
8  9  8
9  13  8

$$$$