ContaminantDB: Showing structure for CHEM043646: 4-Amino-3-(trifluoromethyl)phenol

14692834
  -OEChem-10101915123D

18 18  0     0  0  0  0  0  0999 V2000
    1.8105    1.9061   -0.0005 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    0.1183    1.0856 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    0.1074   -1.0945 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    1.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -2.2517    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    0.0825    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -1.2776    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    1.0309    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    0.5514    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -1.6894    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    0.6191    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -0.7411    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    2.0948   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -2.7461    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -1.0748    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -3.2338    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -1.9780    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    1.0831    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14692834

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.34
10 -0.15
11 0.08
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.4
17 0.4
18 0.45
2 -0.34
3 -0.34
4 -0.53
5 -0.9
6 -0.14
7 0.1
8 -0.15
9 1.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 donor
1 5 cation
1 5 donor
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
7

> <PUBCHEM_CONFORMER_ID>
00E031E200000001

> <PUBCHEM_MMFF94_ENERGY>
32.791

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 17765440128889863838
12897270 3 18410856607169325079
13380535 21 18265914492044873251
13380535 76 18409721834044892459
14325111 11 18410574010926770017
15775835 57 18187367635840015244
16945 1 18411136969797108579
19973954 147 18267870655926403445
21040471 1 18410856546881579175
23552423 10 18335423452067569527
23559900 14 18271536312910648278
241688 4 17402051097823205955
2748010 2 18266741466227469525
369184 2 16226039033258204283
5084963 1 18059023894034323218

> <PUBCHEM_SHAPE_MULTIPOLES>
214.28
3.64
1.98
0.72
0.32
0.49
0
-1.25
0.01
0.2
0
-0.32
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
455.898

> <PUBCHEM_SHAPE_VOLUME>
120.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043646: 4-Amino-3-(trifluoromethyl)phenol

Structure for CHEM043646: 4-Amino-3-(trifluoromethyl)phenol