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ID: 1701407858 Supplier:Focus Synthesis LLC. SMILES:C(c1cc(Br)ccc1)(OCC(F)F)OCC(F)F FORMULA: C11H11BrF4O2
MASS: 331.1015
EXACT MASS: 329.9878545
INTERATOMIC DISTANCES
C 1 C 2 O 3 O 4 C 5 C 6
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C 1 0.0000
C 2 0.8121 0.0000
O 3 0.8250 1.4179 0.0000
O 4 0.8152 1.4093 1.4202 0.0000
C 5 1.4227 0.8300 1.6409 2.1689 0.0000
C 6 2.1814 2.8464 2.4717 1.4371 3.5899 0.0000
C 7 2.1769 2.8411 1.4232 2.4642 2.9597 2.8486
C 8 1.4231 2.1651 0.8204 1.6392 2.4614 2.1750
C 9 1.4207 2.1616 1.6447 0.8205 2.8434 0.8271
C 10 2.1851 1.4422 2.4780 2.8515 0.8371 4.2886
F 11 2.9626 3.5760 2.1719 3.2805 3.5797 3.5740
F 12 2.2791 2.7573 1.4548 2.7959 2.6415 3.4808
F 13 2.9662 3.5783 3.2904 2.1841 4.3530 0.8188
F 14 2.7342 3.4798 2.8069 2.1030 4.1548 0.8201
Br 15 2.9371 2.2361 3.1053 3.6419 1.5220 5.0774
C 16 1.4232 0.8257 2.1769 1.6409 1.4286 2.9727
C 17 2.1784 1.4361 2.8540 2.4655 1.6557 3.7776
C 18 2.4737 1.6616 2.9756 2.9645 1.4421 4.3622
H 19 2.7268 3.4730 2.0899 2.7963 3.7038 2.7520
H 20 2.2784 2.7554 2.8031 1.4639 3.5689 0.8246
C 7 C 8 C 9 C 10 F 11 F 12
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C 7 0.0000
C 8 0.8250 0.0000
C 9 2.1791 1.4244 0.0000
C 10 3.7787 3.2985 3.5896 0.0000
F 11 0.8163 1.6413 2.9606 4.3632 0.0000
F 12 0.8159 1.3080 2.7272 3.3982 0.9934 0.0000
F 13 3.5827 2.9621 1.6458 5.0129 4.2605 4.2581
F 14 2.7632 2.2801 1.3196 4.9091 3.3683 3.5076
Br 15 4.2869 3.9151 4.3553 0.8128 4.7756 3.7842
C 16 3.5844 2.8463 2.4614 1.6494 4.3488 3.5678
C 17 4.2772 3.5862 3.2859 1.4285 5.0052 4.1523
C 18 4.3619 3.7760 3.7684 0.8300 5.0139 4.0835
H 19 0.8244 1.3093 2.2771 4.5352 0.9899 1.5813
H 20 3.4823 2.7251 1.3053 4.1552 4.2534 4.0190
F 13 F 14 Br 15 C 16 C 17 C 18
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F 13 0.0000
F 14 0.9926 0.0000
Br 15 5.8140 5.6712 0.0000
C 16 3.5879 3.7152 2.4446 0.0000
C 17 4.3557 4.5329 2.0869 0.8246 0.0000
C 18 5.0073 5.0675 1.3089 1.4252 0.8193 0.0000
H 19 3.3680 2.4321 5.0819 4.1481 4.8954 5.0655
H 20 0.9954 1.5854 4.9662 2.6468 3.3878 4.0720
H 19 H 20
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H 19 0.0000
H 20 3.5014 0.0000
ATOMIC CHARGES
C 1 0.2602801916
C 2 0.0341002768
O 3 -0.3215970689
O 4 -0.3215970689
C 5 0.0072532779
C 6 0.2738663745
C 7 0.2738663745
C 8 0.2071367759
C 9 0.2071367759
C 10 0.0344092080
F 11 -0.2058891768
F 12 -0.2058891768
F 13 -0.2058891768
F 14 -0.2058891768
Br 15 -0.0490070200
C 16 0.0005885003
C 17 0.0003405567
C 18 0.0066796037
H 19 0.1050499747
H 20 0.1050499747
BOND ANGLES
18 10 5 Car Car Car 119.777
10 5 2 Car Car Car 119.783
5 10 18 Car Car Car 119.777
10 18 17 Car Car Car 120.018
TORSION ANGLES
5 2 1 3 0.026
5 2 1 4 179.974
16 2 1 3 179.974
16 2 1 4 0.026
8 3 1 2 179.974
8 3 1 4 0.026
9 4 1 2 179.974
9 4 1 3 0.026
10 5 2 1 179.974
10 5 2 16 0.026
13 6 9 4 0.026
14 6 9 4 179.974
20 6 9 4 0.026
11 7 8 3 179.974
12 7 8 3 0.026
19 7 8 3 179.974
7 8 3 1 179.974
6 9 4 1 179.974
15 10 5 2 179.974
18 10 5 2 0.026
17 16 2 1 179.974
17 16 2 5 0.026
18 17 16 2 0.026
10 18 17 16 0.026
5 10 18 17 0.026
15 10 18 17 179.974
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