ContaminantDB: Showing structure for CHEM044145: 2-chloro-1-fluoro-4-(trifluoromethyl)benzene

157153
  -OEChem-10101915333D

15 15  0     0  0  0  0  0  0999 V2000
   -2.6521    2.0890   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -1.0369   -0.0018 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    0.8194   -1.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770    0.8170    1.0904 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -0.7817   -0.0012 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -0.1184    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.9656   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -1.4207    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    0.1140   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736    0.7471   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -1.6392    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -0.5553   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    1.9792   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -2.2778    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -2.6530    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  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
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157153

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.18
11 -0.15
12 0.19
13 0.15
14 0.15
15 0.15
2 -0.34
3 -0.34
4 -0.34
5 -0.19
6 -0.14
7 -0.15
8 -0.15
9 1.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
1

> <PUBCHEM_CONFORMER_ID>
000265E100000001

> <PUBCHEM_MMFF94_ENERGY>
17.1401

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18411696599925472309
12716758 59 18413387613990161339
12932764 1 17917712426307560630
13380535 21 18196948677480534745
13380535 76 18194679272648683247
14325111 11 18410856529590940196
15775835 57 18336552607601658152
16945 1 18338799034511365859
19973954 147 18411981385942263640
20510252 161 18343582953848541553
20645464 45 17917423267813621184
20653085 51 18262813873079948896
20871998 184 18128823112985792159
21028194 46 18342458105960480315
21040471 1 18410573950807550016
21501502 16 18265614286568143619
23402539 116 18341598352730120591
23402655 69 18125141768469296693
23463225 33 18262236608074519426
23552423 10 18260549987392108762
23559900 14 18201441304147238510
2748010 2 18267027163362728095
3248919 1 17894911849397919434
369184 2 18060133266901749115
5084963 1 18335421240269837538
6333449 129 18341326704596371765

> <PUBCHEM_SHAPE_MULTIPOLES>
219.73
4.55
1.81
0.73
0.67
0.06
0
0.91
-0.01
-1.07
0
0.33
0.14
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.733

> <PUBCHEM_SHAPE_VOLUME>
127.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044145: 2-chloro-1-fluoro-4-(trifluoromethyl)benzene

Structure for CHEM044145: 2-chloro-1-fluoro-4-(trifluoromethyl)benzene