ContaminantDB: Showing structure for CHEM044920: 2,6-dichloro-4-trifluoromethylaniline

141094
  -OEChem-10101916033D

17 17  0     0  0  0  0  0  0999 V2000
    2.0802    2.7292    0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -2.7299   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -1.2519    0.0011 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    0.6272    1.0840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    0.6286   -1.0905 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -0.0004    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -0.0005    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -1.2083   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    1.2075    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.0004    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    1.2076    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.2084    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -0.0004    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -2.1516   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    2.1457    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -0.8773    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    0.8766    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
141094

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.1
11 0.18
12 0.18
13 1.16
14 0.15
15 0.15
16 0.4
17 0.4
2 -0.18
3 -0.34
4 -0.34
5 -0.34
6 -0.9
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 cation
1 6 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0002272600000001

> <PUBCHEM_MMFF94_ENERGY>
33.0783

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338234976561760534
11471102 20 18410008793515297269
12932764 1 17894909633347736529
13380535 76 18052254300222323748
13380536 305 18338807826657651956
14325111 11 18266741457526888449
16945 1 18410573972445994756
17990270 104 18409164385501524218
18186145 218 18341902947336690612
193761 8 17690280413671818180
20201158 50 18335698321363252483
20645477 70 18410567423016832367
20711985 344 17399509031456372458
20871998 22 17982174422554975166
21040471 1 17978228588812950784
21524375 3 18047469221223133032
2334 1 17978228584470302860
23402655 69 18267285566239602173
23552423 10 18411983584954716311
241688 4 17906173954028303370
2748010 2 18120942968988896676
5084963 1 18341610477085056841
63268167 104 18410856516753446307
7364860 26 18413108368417981766
81228 2 17401485944894362034

> <PUBCHEM_SHAPE_MULTIPOLES>
244.47
4.51
2.58
0.72
2.23
0.08
0
0
0.01
-2.39
0
0.33
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.176

> <PUBCHEM_SHAPE_VOLUME>
145.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044920: 2,6-dichloro-4-trifluoromethylaniline

Structure for CHEM044920: 2,6-dichloro-4-trifluoromethylaniline