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[2-Hydroxy-2-(4-trifluoromethyl-phenyl)-ethyl]-carbamic acid tert-butyl ester |
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ID: B204080 CAS:864539-94-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(ccc(c1)C(CNC(=O)OC(C)(C)C)O)C(F)(F)F FORMULA: C14H18F3NO3
MASS: 305.2928
EXACT MASS: 305.1238781
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 1.0392 0.6000 0.0000
C 4 1.2000 1.0392 0.6000 0.0000
C 5 1.0392 1.2000 1.0392 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0392 0.6000 0.0000
C 7 1.5855 1.7979 1.5855 1.0374 0.5980 1.0375
C 8 2.0749 2.1599 1.7969 1.1969 1.0357 1.5840
N 9 2.6099 2.7441 2.3948 1.7948 1.5820 2.0731
O 10 1.7969 2.1599 2.0748 1.5839 1.0356 1.1969
O 11 2.1570 2.3935 2.1570 1.5813 1.1935 1.5813
C 12 1.7946 2.1576 2.0729 1.5822 1.0337 1.1946
C 13 2.3314 2.7371 2.6708 2.1722 1.6316 1.7380
C 14 1.3117 1.5919 1.4750 1.0018 0.4358 0.7406
C 15 1.5822 2.0729 2.1578 1.7948 1.1948 1.0337
C 16 2.7412 2.9915 2.7412 2.1551 1.7915 2.1551
O 17 2.9905 3.3310 3.1653 2.6059 2.1537 2.3905
C 18 1.0371 0.5983 1.0384 1.5862 1.7983 1.5854
F 19 1.4328 0.8449 0.9015 1.5002 1.8946 1.8683
F 20 1.5835 1.1962 1.5843 2.1599 2.3962 2.1593
F 21 0.9018 0.8467 1.4348 1.8699 1.8954 1.5003
C 7 C 8 N 9 O 10 O 11 C 12
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C 7 0.0000
C 8 0.5979 0.0000
N 9 1.0356 0.5979 0.0000
O 10 0.5979 1.0356 1.1958 0.0000
O 11 0.5956 0.5968 0.5992 0.5966 0.0000
C 12 0.5969 1.0357 1.1971 0.0023 0.5979 0.0000
C 13 1.1536 1.4308 1.3372 0.5960 0.8456 0.5979
C 14 0.3112 0.9018 1.3389 0.5998 0.8455 0.5979
C 15 1.0358 1.5825 1.7951 0.5992 1.1959 0.5979
C 16 1.1936 1.0337 0.5969 1.0336 0.5980 1.0357
O 17 1.5798 1.5802 1.1948 1.1936 1.0357 1.1959
C 18 2.3962 2.7448 3.3338 2.7442 2.9918 2.7420
F 19 2.4693 2.6963 3.2940 2.9164 3.0507 2.9143
F 20 2.9942 3.3338 3.9255 3.3334 3.5897 3.3311
F 21 2.4700 2.9175 3.4774 2.6964 3.0512 2.6940
C 13 C 14 C 15 C 16 O 17 C 18
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C 13 0.0000
C 14 1.1958 0.0000
C 15 0.8456 0.8456 0.0000
C 16 0.9005 1.4315 1.5820 0.0000
O 17 0.7410 1.7395 1.5820 0.5979 0.0000
C 18 3.3127 2.1860 2.6079 3.5898 3.9229 0.0000
F 19 3.5080 2.3229 2.8975 3.6390 4.0453 0.5979
F 20 3.8950 2.7816 3.1657 4.1877 4.5163 0.5979
F 21 3.2180 2.2081 2.4334 3.6394 3.8896 0.5979
F 19 F 20 F 21
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F 19 0.0000
F 20 0.8456 0.0000
F 21 1.1958 0.8456 0.0000
ATOMIC CHARGES
C 1 0.0036067156
C 2 0.0714026920
C 3 0.0036067156
C 4 -0.0018380924
C 5 0.0094525083
C 6 -0.0018380924
C 7 0.1959227462
C 8 0.1559682003
N 9 -0.1656435877
O 10 -0.2163738536
O 11 -0.4407964037
C 12 0.1378771195
C 13 0.0437421792
C 14 0.0437421792
C 15 0.0437421792
C 16 0.4209883097
O 17 -0.2245659126
C 18 0.4185777536
F 19 -0.1658577853
F 20 -0.1658577853
F 21 -0.1658577853
BOND ANGLES
8 7 10 C3 C3 O3 119.996
3 2 18 Car Car C3 120.126
2 18 19 Car C3 F 89.869
2 18 20 Car C3 F 179.869
2 18 21 Car C3 F 90.123
18 2 3 C3 Car Car 120.126
2 3 4 Car Car Car 119.999
16 11 12 C2 O3 C3 119.997
11 12 13 O3 C3 C3 90.000
11 12 14 O3 C3 C3 89.992
11 12 15 O3 C3 C3 179.974
14 12 13 C3 C3 C3 179.974
15 12 13 C3 C3 C3 90.000
13 12 14 C3 C3 C3 179.974
15 12 14 C3 C3 C3 90.008
13 12 15 C3 C3 C3 90.000
14 12 15 C3 C3 C3 90.008
12 11 16 C3 O3 C2 119.997
11 16 17 O3 C2 O2 119.999
7 5 6 C3 Car Car 120.008
5 6 1 Car Car Car 119.999
6 5 7 Car Car C3 120.008
5 7 10 Car C3 O3 119.991
5 7 8 Car C3 C3 120.013
10 7 8 O3 C3 C3 119.996
7 8 9 C3 C3 Nam 120.009
20 18 19 F C3 F 90.000
21 18 19 F C3 F 179.974
19 18 20 F C3 F 90.000
21 18 20 F C3 F 90.008
19 18 21 F C3 F 179.974
20 18 21 F C3 F 90.008
TORSION ANGLES
7 8 9 16 0.026
8 9 16 17 179.974
8 9 16 11 0.026
1 2 18 19 179.974
1 2 18 20 179.974
1 2 18 21 0.026
3 2 18 19 0.026
3 2 18 20 0.026
3 2 18 21 179.974
6 1 2 18 179.974
6 1 2 3 0.026
18 2 3 4 179.974
1 2 3 4 0.026
2 3 4 5 0.026
3 4 5 6 0.026
3 4 5 7 179.974
16 11 12 13 0.026
16 11 12 14 179.974
16 11 12 15 180.000
12 11 16 9 179.974
12 11 16 17 0.026
4 5 6 1 0.026
7 5 6 1 179.974
5 6 1 2 0.026
4 5 7 10 179.974
4 5 7 8 0.026
6 5 7 10 0.026
6 5 7 8 179.974
10 7 8 9 0.026
5 7 8 9 179.974
CHIRAL ATOMS
C 7 is chiral: counterclockwise
C 12 is chiral: counterclockwise
C 18 is chiral: counterclockwise
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