Molecule FYI-1007322

A

Molecule Summary:

ID: FYI-1007322
Names:
InChIKey: WXLPSDJBLDMLPG-UHFFFAOYSA-N
SMILES: CC(C(=O)O)c1ccc(CC(C(F)(F)F)C(F)(F)F)cc1

Received at FYIcenter.com on: 2024-02-16

Molecule ID: FYI-1007322 Edit

Molecule Structure InChIKey: WXLPSDJBLDMLPG-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C(=O)O)c1ccc(CC(C(F)(F)F)C(F)(F)F)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1007322
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.3998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 14  4  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007322-3D
FYIcenter.com

 33 33  0     1  0  0  0  0  0999 V2000
    3.5474   -2.1564    0.8230 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -0.2977    1.4610 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.8414   -0.6526 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    1.9298    0.9491 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    2.0226   -0.0958 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983    1.4917   -1.1862 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    0.6515    1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467    0.4367    1.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -0.1378    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.8446   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -0.5956   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -0.8623    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451    1.3361   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -0.1375   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    0.1087   -0.4646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7011   -1.4481    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.4815   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -1.2175    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    0.7120   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686   -1.0450   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    0.4136    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -0.1962    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -0.5642   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -1.9307   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    1.0087   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -2.2902    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    1.1415   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -1.8911    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    1.5561   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -1.3246   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088   -1.9356   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0239   -0.7585   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982    0.8393    1.9631 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 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 33  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-07, 915👍, 0💬