70526751
  -OEChem-05062404342D

 30 30  0     1  0  0  0  0  0999 V2000
    2.0000    1.4050    0.0000 Cl  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
    2.8660   -2.0950    0.0000 C   0  0  0  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   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5950    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
    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
    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
    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
    2.8660   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1319    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
    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 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70526751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMYAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwIACAAADQKAmDAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOwAAAIAABAACAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-chloranyl-4-(trifluoromethyl)phenyl]-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12ClF3O2/c1-6(2)10(11(17)18)7-3-4-8(9(13)5-7)12(14,15)16/h3-6,10H,1-2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
KHWROIRCSJBQDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
280.0477918

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12ClF3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.67

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.0477918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13  16  8
14  17  8
15  16  8
15  17  8
7  8  3
9  13  8
9  14  8

$$$$