ContaminantDB: Showing structure for CHEM045255: 3-(trifluoromethyl)benzoyl fluoride

67606
  -OEChem-10101916143D

17 17  0     0  0  0  0  0  0999 V2000
    3.3630   -0.3943    0.0005 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    1.2671   -1.0836 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    1.2590    1.0909 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    1.9715   -0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    0.1522    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -0.2386   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    0.5041   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.1472   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.6325   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.4572   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -1.5412   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -2.2838   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    0.6264   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.5906   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -2.2283   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -2.0680   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -3.3691   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67606

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.34
10 1.16
11 -0.15
12 -0.15
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.34
3 -0.34
4 -0.22
5 -0.57
6 -0.14
7 -0.15
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 6 7 8 9 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>
0001081600000002

> <PUBCHEM_MMFF94_ENERGY>
21.1062

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18340765931785402222
12716758 59 18342176717036291394
12932764 1 17916031350591485374
13380535 21 18339938064217985691
13380535 76 18410572872971744967
14325111 11 18410856568266653927
14897335 6 18411973663649107175
15775835 57 18412266146463168328
16945 1 18050567640294422242
18186145 218 17989210338893958049
193761 8 17401767922556332423
20510252 161 18197783408284533611
20653085 51 18334869349936409218
20871998 184 18126574650319608215
21028194 46 18413108350942681067
21040471 1 18410855486019512230
21524375 3 18411698768599262671
23235685 24 18409443683019220183
23402539 116 18342726434337697405
23402655 69 18197202665157558205
23463225 33 18261671489294482442
23552423 10 18188206632358876338
23559900 14 18201444692955393900
2748010 2 18410301306489796135
305870 269 18262795142849020323
528886 8 18410007732394728490
53812653 166 18343017800349862010
6333449 129 18270114742221398679
7364860 26 18055070965175897663
81228 2 17907571781036598843

> <PUBCHEM_SHAPE_MULTIPOLES>
232.57
4.86
1.96
0.71
0.57
0.63
0
-2.17
0
0.31
0
-0.32
-0.14
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.882

> <PUBCHEM_SHAPE_VOLUME>
130.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045255: 3-(trifluoromethyl)benzoyl fluoride

Structure for CHEM045255: 3-(trifluoromethyl)benzoyl fluoride