COMPOUND: C10951
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Entry
C10951 Compound
Name
N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-[p-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]phenyl]acetamide;
ITOPA
Formula
C20H16ClF3N2O2S
Exact mass
440.0573
Mol weight
440.8665
Structure
Mol file
KCF file
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Other DBs
PubChem:
13134
ChEBI:
7100
NIKKAJI:
J838.636F
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KCF data
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ATOM 29
1 C8y C 32.2569 -20.9304
2 C8x C 32.2498 -19.5286
3 C8x C 33.4614 -18.8179
4 C8y C 34.6800 -19.5164
5 C8x C 34.6171 -20.9183
6 C8x C 33.4754 -21.6218
7 O2a O 31.0450 -21.6279
8 C1d C 35.8916 -18.8057
9 X F 35.8781 -17.4079
10 X F 37.1117 -19.5013
11 X F 37.0969 -18.1125
12 C8y C 22.5614 -19.5319
13 C8y C 21.4228 -18.7322
14 C8y C 20.3027 -19.5745
15 N5x N 20.7540 -20.8905
16 S2x S 22.1523 -20.8689
17 C8y C 27.4069 -19.5304
18 C8x C 27.4069 -20.9325
19 C8x C 28.6250 -21.6369
20 C8y C 29.8358 -20.9325
21 C8x C 29.8358 -19.5304
22 C8x C 28.6250 -18.8330
23 C1b C 26.1951 -18.8330
24 C5a C 24.9834 -19.5304
25 N1c N 23.7716 -18.8330
26 C1a C 18.9630 -19.1573
27 X Cl 21.3941 -17.3300
28 C1a C 23.7714 -17.4309
29 O5a O 24.9834 -20.9325
BOND 31
1 4 5 1
2 5 6 2
3 6 1 1
4 8 9 1
5 8 10 1
6 8 11 1
7 1 2 2
8 7 1 1
9 2 3 1
10 4 8 1
11 3 4 2
12 17 18 2
13 18 19 1
14 19 20 2
15 20 21 1
16 21 22 2
17 22 17 1
18 17 23 1
19 23 24 1
20 24 25 1
21 25 12 1
22 14 26 1
23 13 27 1
24 12 13 2
25 25 28 1
26 13 14 1
27 24 29 2
28 14 15 2
29 15 16 1
30 16 12 1
31 20 7 1
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