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ethyl 2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
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ID: BBC/396 Supplier:Aronis SMILES:c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=O)C(F)(F)F FORMULA: C13H14F3NO3S
MASS: 321.3154
EXACT MASS: 321.0646490
INTERATOMIC DISTANCES
C 1 C 2 S 3 C 4 N 5 C 6
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C 1 0.0000
C 2 1.3427 0.0000
S 3 1.3359 2.1666 0.0000
C 4 2.1610 1.3334 2.1603 0.0000
N 5 1.3333 2.3872 2.3758 3.4549 0.0000
C 6 2.1584 2.1603 1.3334 1.3334 3.4501 0.0000
C 7 2.3066 2.7922 3.5673 4.0856 1.3314 4.4414
C 8 3.5352 4.1337 4.6921 5.4205 2.3179 5.6934
C 9 2.3956 1.3454 3.4709 2.3895 2.9231 3.4655
O 10 2.8947 2.8316 4.2302 4.1587 2.3347 4.8346
O 11 3.5854 2.3168 4.4591 2.7965 4.2505 4.0932
F 12 3.3513 4.3267 4.2275 5.4684 2.0208 5.4205
F 13 4.8245 5.4753 5.9083 6.7581 3.5459 6.9789
F 14 4.1667 4.3626 5.4567 5.6961 3.2029 6.2495
O 15 2.8071 2.3247 4.1050 3.5848 2.6835 4.4605
C 16 3.4775 2.4341 3.4235 1.3349 4.7380 2.3127
C 17 3.4743 3.4235 2.4341 2.3127 4.7309 1.3349
C 18 4.1480 3.5475 5.4382 4.7033 3.9333 5.7077
C 19 4.4261 3.6116 3.9916 2.3208 5.7486 2.6766
C 20 4.4249 3.9916 3.6116 2.6766 5.7457 2.3208
C 21 4.9697 4.6401 6.3031 5.8833 4.4135 6.7686
C 7 C 8 C 9 O 10 O 11 F 12
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C 7 0.0000
C 8 1.3416 0.0000
C 9 2.6723 3.9133 0.0000
O 10 1.1637 1.9385 2.1516 0.0000
O 11 3.9489 5.1157 1.3333 3.2286 0.0000
F 12 1.8914 1.3333 4.5120 2.9291 5.8179 0.0000
F 13 2.6833 1.3417 5.2045 3.1244 6.3520 1.8915
F 14 1.8974 1.3417 3.7184 1.5793 4.6940 2.6750
O 15 1.8440 2.8395 1.3378 0.9164 2.3152 3.7217
C 16 5.2163 6.5572 3.0170 5.0756 2.7964 6.7311
C 17 5.7702 7.0058 4.6628 6.1608 5.0737 6.6528
C 18 2.8611 3.4297 2.3154 1.6989 2.6701 4.5785
C 19 6.3965 7.7351 4.3485 6.3619 4.1063 7.7688
C 20 6.6294 7.9288 5.0209 6.8229 5.0789 7.7351
C 21 3.1299 3.1405 3.5358 2.1090 4.0079 4.4505
F 13 F 14 O 15 C 16 C 17 C 18
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F 13 0.0000
F 14 1.8975 0.0000
O 15 4.0404 2.4138 0.0000
C 16 7.8983 6.6528 4.3461 0.0000
C 17 8.2746 7.5844 5.7465 2.6750 0.0000
C 18 4.3521 2.4687 1.3414 5.2322 6.9536 0.0000
C 19 9.0747 7.9307 5.6677 1.3458 2.3191 6.5780
C 20 9.2403 8.3371 6.2584 2.3191 1.3458 7.3298
C 21 3.6784 1.8561 2.3154 6.5202 8.0612 1.3378
C 19 C 20 C 21
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C 19 0.0000
C 20 1.3334 0.0000
C 21 7.8635 8.5461 0.0000
ATOMIC CHARGES
C 1 0.1085963257
C 2 0.0932612265
S 3 -0.0749151270
C 4 -0.0121395657
N 5 -0.1653267941
C 6 0.0047658593
C 7 0.3413625085
C 8 0.4714802456
C 9 0.3426838468
O 10 -0.2638169346
O 11 -0.2448394797
F 12 -0.1619957233
F 13 -0.1619957233
F 14 -0.1619957233
O 15 -0.4453987883
C 16 0.0268189512
C 17 0.0326822945
C 18 0.2088944280
C 19 0.0050486680
C 20 0.0055475219
C 21 0.0512819832
BOND ANGLES
4 6 3 Car Car S2 108.205
6 3 1 Car S2 Car 107.916
19 20 17 C3 C3 C3 119.897
20 17 6 C3 C3 Car 119.937
3 6 4 S2 Car Car 108.205
6 4 2 Car Car Car 108.205
17 20 19 C3 C3 C3 119.897
20 19 16 C3 C3 C3 119.897
TORSION ANGLES
4 2 1 3 0.026
4 2 1 5 179.974
9 2 1 3 179.974
9 2 1 5 0.026
6 3 1 2 0.026
6 3 1 5 179.974
16 4 2 1 179.974
16 4 2 9 0.026
6 4 2 1 0.026
6 4 2 9 179.974
7 5 1 2 0.026
7 5 1 3 179.974
17 6 3 1 179.974
4 6 3 1 0.026
8 7 5 1 179.974
10 7 5 1 0.026
12 8 7 5 0.026
12 8 7 10 179.974
13 8 7 5 180.000
13 8 7 10 180.000
14 8 7 5 179.974
14 8 7 10 0.026
11 9 2 1 179.974
11 9 2 4 0.026
15 9 2 1 0.026
15 9 2 4 179.974
18 15 9 2 179.974
18 15 9 11 0.026
19 16 4 2 179.974
19 16 4 6 0.026
20 17 6 3 179.974
20 17 6 4 0.026
21 18 15 9 179.974
20 19 16 4 0.026
19 20 17 6 0.026
3 6 4 2 0.026
3 6 4 16 179.974
17 6 4 2 179.974
17 6 4 16 0.026
17 20 19 16 0.026
CHIRAL ATOMS
C 8 is chiral: counterclockwise
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