3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-1.5260 2.3399 -2.2530 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3591 0.4377 2.6429 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 -0.0439 1.9075 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3689 1.5246 3.3916 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7236 4.8963 -1.7646 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 -1.5173 -0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 1.0151 -0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5063 -0.1711 -0.1362 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 -0.4964 -0.8981 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 -3.3774 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5872 -4.4631 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0645 -4.2603 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9382 -1.9458 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3155 0.3003 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 1.6833 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 2.0230 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0065 2.6539 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 -0.1021 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 -1.2497 -1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0778 3.3333 1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1787 1.0037 2.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 -1.6264 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 3.9642 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 4.3038 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2386 -1.0130 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 -2.5889 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3480 -1.3620 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9954 -2.9377 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2265 -2.3242 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9685 -3.5278 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 -4.1819 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1355 -5.3360 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6258 -3.8452 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6037 -4.9974 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 -1.7989 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6405 -1.3401 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5758 -1.4542 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1317 -0.9404 -2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 -2.1379 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 3.6218 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2648 5.3241 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3458 -0.2604 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 -3.0716 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3064 -0.8840 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 -3.6863 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 -2.5955 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 18 2 0 0 0 0
8 14 2 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 23 2 0 0 0 0
18 19 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]-2-phenylacetamide
4.2 InChI
InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)
4.3 InChIKey
ACMXQHFNODYQAT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1CON=C(C2=C(C=CC(=C2F)F)C(F)(F)F)NC(=O)CC3=CC=CC=C3
4.5 Isomeric SMILES
C1CC1CO/N=C(/C2=C(C=CC(=C2F)F)C(F)(F)F)\NC(=O)CC3=CC=CC=C3
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
