54761769
  -OEChem-04262402232D

  9  7  0     0  0  0  0  0  0999 V2000
    1.3175    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    4.2320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  1   1   3
M  END
> <PUBCHEM_COMPOUND_CID>
54761769

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
83.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMYAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACwAACAAAAAAAgBAACAAAAgAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ferric;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
iron(3+);2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
iron(3+);2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
iron(3+);2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
iron(3+);2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ferric;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2HF3O2.Fe/c3-2(4,5)1(6)7;/h(H,6,7);/q;+3

> <PUBCHEM_IUPAC_INCHIKEY>
VFAHGKBVTMRZNS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
169.927799

> <PUBCHEM_MOLECULAR_FORMULA>
C2HF3FeO2+3

> <PUBCHEM_MOLECULAR_WEIGHT>
169.87

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(C(F)(F)F)O.[Fe+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(C(F)(F)F)O.[Fe+3]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.927799

> <PUBCHEM_TOTAL_CHARGE>
3

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$