ContaminantDB: Showing structure for CHEM045266: 4-(trifluoromethoxy)aniline

600848
  -OEChem-10101916143D

18 18  0     0  0  0  0  0  0999 V2000
    1.8736   -0.1648    1.3878 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.7420    0.1545 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -1.2728   -0.3205 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    0.5174   -0.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -0.3336    0.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.3086   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.1181    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    1.3937   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.9898   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    1.1803    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -1.2031   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445   -0.0599    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    2.4073   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -1.8434   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    2.0342    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -2.2196   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    0.4526    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729   -1.2748    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
600848

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.34
10 -0.15
11 -0.15
12 1.3
13 0.15
14 0.15
15 0.15
16 0.15
17 0.4
18 0.4
2 -0.34
3 -0.34
4 -0.36
5 -0.9
6 0.08
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 cation
1 5 donor
6 6 7 8 9 10 11 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>
1

> <PUBCHEM_CONFORMER_ID>
00092B1000000001

> <PUBCHEM_MMFF94_ENERGY>
43.7992

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413394237193728583
10857977 72 18341608231022921817
11062470 55 17313101964635917157
12032990 46 18408895031397224519
12932764 1 17346870148383636284
14144814 61 18408324371550063533
14325111 11 18340488876419449957
15775835 57 17917712417638686590
16945 1 18412261748759542245
18186145 218 9079122158884358635
20510252 161 18271528611185428017
20871998 184 18129666425508819111
23402539 116 18201993335908418373
23552423 10 18114466759259097943
2748010 2 18123200000336466941
29004967 10 15502374521624534444
369184 2 17632289069113606975
5084963 1 18270966747552322381
7364860 26 18339650048238192148

> <PUBCHEM_SHAPE_MULTIPOLES>
214.28
5.26
1.3
0.79
0.47
0.04
0.12
-0.38
0.9
-0.25
-0.11
0.22
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.203

> <PUBCHEM_SHAPE_VOLUME>
121.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045266: 4-(trifluoromethoxy)aniline

Structure for CHEM045266: 4-(trifluoromethoxy)aniline