ContaminantDB: Showing structure for CHEM043227: 2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane

45459
  -OEChem-10101914583D

18 17  0     0  0  0  0  0  0999 V2000
   -1.3926    1.7001   -0.5495 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.5674    1.3049 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    2.2158   -0.5299 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.5715   -0.5315 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    1.0149    1.2673 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -1.8356   -0.5249 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -2.3036   -0.5080 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -1.5040    1.2852 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.4217   -0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -0.0024   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    0.4691   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.9615   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.4209   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -0.0122   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.0124   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864    0.0183    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -0.7427   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965    0.9666   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  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
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45459

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.34
11 0.96
12 1.02
13 1.02
14 0.28
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 9 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000B19300000001

> <PUBCHEM_MMFF94_ENERGY>
25.5428

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14729898290945372424
12897270 3 18409447007603631765
14128692 85 18199752440262615791
14817 1 8743114016644059338
16945 1 18340484568477425461
18185500 45 17908710522752932727
20645477 70 18410568454225701927
20653091 64 18265335001797712457
21040471 1 18196367237218222013
21501502 16 18264770948386154357
23235685 24 18337106881631503292
23552423 10 18335701585965542069
241688 4 18193842530945597472
2748010 2 18265888051772447252
5084963 1 18271811258382118652
528862 383 18408878525500263343
528886 8 18337952393473035277

> <PUBCHEM_SHAPE_MULTIPOLES>
224.05
3.22
2.05
0.95
2.3
0.45
0.32
-0.42
-0.26
-0.79
-0.24
-0.12
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.507

> <PUBCHEM_SHAPE_VOLUME>
130.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043227: 2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane

Structure for CHEM043227: 2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane