59837086
  -OEChem-04262402212D

 18 17  0     1  0  0  0  0  0999 V2000
    3.3660   -0.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  3  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
    4.5981   -0.9330    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    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.9330    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
    6.8671   -0.2430    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
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59837086

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
78.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAAAAAACBSggBICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(trifluoromethoxy)butane

> <PUBCHEM_IUPAC_CAS_NAME>
2-(trifluoromethoxy)butane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(trifluoromethoxy)butane

> <PUBCHEM_IUPAC_NAME>
2-(trifluoromethoxy)butane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(trifluoromethyloxy)butane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(trifluoromethoxy)butane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9F3O/c1-3-4(2)9-5(6,7)8/h4H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FGXLEBKZQIRSTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
142.06054939

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9F3O

> <PUBCHEM_MOLECULAR_WEIGHT>
142.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.06054939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
5  7  3

$$$$