2276895
  -OEChem-05191313382D

 31 30  0     0  0  0  0  0  0999 V2000
    2.0000    1.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.0490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592   -0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2276895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHwAQAAAADGzBgBQCCALABAAIAAAAGAAAAAAAAAAAAIAIAAEAAAAAAAAIAAAABgAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1-dimethylpropyl N-[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamic acid 2-methylbutan-2-yl ester

> <PUBCHEM_IUPAC_NAME>
2-methylbutan-2-yl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylbutan-2-yl N-[1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]carbamic acid tert-amyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13F6NO2/c1-4-7(2,3)18-6(17)16-5(8(10,11)12)9(13,14)15/h5H,4H2,1-3H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
BLVMAVHFNWRPTO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
281.085048

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13F6NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
281.195439

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)OC(=O)NC(C(F)(F)F)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)OC(=O)NC(C(F)(F)F)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.085048

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$