54522075
  -OEChem-05132407122D

 18 17  0     1  0  0  0  0  0999 V2000
    2.8660   -1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    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
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  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
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54522075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
67.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAAAAAACBSggBICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,4-trifluoro-3-methoxy-butane

> <PUBCHEM_IUPAC_CAS_NAME>
1,1,4-trifluoro-3-methoxybutane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,1,4-trifluoro-3-methoxybutane

> <PUBCHEM_IUPAC_NAME>
1,1,4-trifluoro-3-methoxybutane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1,4-tris(fluoranyl)-3-methoxy-butane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,4-trifluoro-3-methoxy-butane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9F3O/c1-9-4(3-6)2-5(7)8/h4-5H,2-3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YQMXORQKPKFFBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
142.06054939

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9F3O

> <PUBCHEM_MOLECULAR_WEIGHT>
142.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(CC(F)F)CF

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(CC(F)F)CF

> <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  6  3

$$$$