|
[2-(2,4-Difluoro-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester |
|
|
|
ID: B204082 CAS:939757-31-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(ccc(c1F)C(CNC(=O)OC(C)(C)C)O)F FORMULA: C13H17F2NO3
MASS: 273.2758
EXACT MASS: 273.1176498
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
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 1.5854 1.7979 1.5855 1.0375 0.5979 1.0374
C 8 2.0748 2.1598 1.7968 1.1969 1.0356 1.5839
N 9 2.6098 2.7440 2.3948 1.7948 1.5819 2.0730
O 10 1.7969 2.1599 2.0749 1.5839 1.0356 1.1969
F 11 1.0374 0.5979 1.0374 1.5854 1.7979 1.5854
F 12 1.0374 1.5855 1.7979 1.5855 1.0374 0.5979
O 13 2.1570 2.3935 2.1571 1.5814 1.1936 1.5813
C 14 1.7946 2.1577 2.0730 1.5823 1.0338 1.1946
C 15 2.3314 2.7371 2.6709 2.1723 1.6317 1.7380
C 16 1.3116 1.5919 1.4750 1.0017 0.4358 0.7405
C 17 1.5822 2.0729 2.1578 1.7948 1.1948 1.0337
C 18 2.7411 2.9915 2.7412 2.1551 1.7915 2.1550
O 19 2.9904 3.3309 3.1653 2.6059 2.1537 2.3904
C 7 C 8 N 9 O 10 F 11 F 12
------------------------------------------------------------------
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
F 11 2.3958 2.7440 3.3331 2.7440 0.0000
F 12 1.1979 1.7958 2.1578 1.0374 2.0748 0.0000
O 13 0.5956 0.5969 0.5991 0.5967 2.9914 1.5821
C 14 0.5969 1.0358 1.1970 0.0022 2.7419 1.0354
C 15 1.1536 1.4309 1.3372 0.5960 3.3126 1.4305
C 16 0.3112 0.9018 1.3389 0.5999 2.1856 0.9014
C 17 1.0357 1.5825 1.7949 0.5991 2.6080 0.5967
C 18 1.1936 1.0338 0.5969 1.0336 3.5894 2.0710
O 19 1.5798 1.5803 1.1948 1.1936 3.9226 2.1550
O 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
O 13 0.0000
C 14 0.5979 0.0000
C 15 0.8456 0.5979 0.0000
C 16 0.8456 0.5980 1.1959 0.0000
C 17 1.1958 0.5979 0.8455 0.8456 0.0000
C 18 0.5979 1.0356 0.9005 1.4316 1.5819 0.0000
O 19 1.0356 1.1958 0.7410 1.7396 1.5819 0.5979
O 19
-----------
O 19 0.0000
ATOMIC CHARGES
C 1 0.0590003238
C 2 0.1423660309
C 3 0.0295394304
C 4 0.0027587044
C 5 0.0370835569
C 6 0.1407880063
C 7 0.1980725632
C 8 0.1560450003
N 9 -0.1656425393
O 10 -0.2162962840
F 11 -0.2040965941
F 12 -0.2043478534
O 13 -0.4407964037
C 14 0.1378771195
C 15 0.0437421792
C 16 0.0437421792
C 17 0.0437421792
C 18 0.4209883135
O 19 -0.2245659126
BOND ANGLES
1 6 12 Car Car F 120.001
11 2 3 F Car Car 120.004
2 3 4 Car Car Car 119.999
7 5 6 C3 Car Car 119.995
5 6 12 Car Car F 120.001
5 6 1 Car Car Car 119.999
12 6 1 F Car Car 120.001
6 1 2 Car Car Car 120.001
6 5 7 Car Car C3 119.995
5 7 8 Car C3 C3 119.992
5 7 10 Car C3 O3 120.004
10 7 8 O3 C3 C3 120.004
7 8 9 C3 C3 Nam 119.992
8 7 10 C3 C3 O3 120.004
3 2 11 Car Car F 120.004
18 13 14 C2 O3 C3 119.992
13 14 15 O3 C3 C3 90.008
13 14 16 O3 C3 C3 89.995
13 14 17 O3 C3 C3 179.974
16 14 15 C3 C3 C3 179.974
17 14 15 C3 C3 C3 90.000
15 14 16 C3 C3 C3 179.974
17 14 16 C3 C3 C3 89.996
15 14 17 C3 C3 C3 90.000
16 14 17 C3 C3 C3 89.996
14 13 18 C3 O3 C2 119.992
13 18 19 O3 C2 O2 120.004
TORSION ANGLES
6 1 2 3 0.026
6 1 2 11 179.974
1 2 3 4 0.026
11 2 3 4 179.974
2 3 4 5 0.026
3 4 5 6 0.026
3 4 5 7 179.974
4 5 6 12 179.974
4 5 6 1 0.026
7 5 6 12 0.026
7 5 6 1 179.974
12 6 1 2 179.974
5 6 1 2 0.026
4 5 7 8 0.026
4 5 7 10 179.974
6 5 7 8 179.974
6 5 7 10 0.026
5 7 8 9 179.974
10 7 8 9 0.026
7 8 9 18 0.026
8 9 18 19 179.974
8 9 18 13 0.026
18 13 14 15 0.026
18 13 14 16 179.974
18 13 14 17 179.974
14 13 18 9 179.974
14 13 18 19 0.026
CHIRAL ATOMS
C 7 is chiral: counterclockwise
C 14 is chiral: counterclockwise
|