3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-2.0822 -2.4108 -0.0825 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5456 2.3019 0.1708 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6144 -2.7191 -0.0633 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5339 -0.1253 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3125 0.5265 -0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1232 1.6730 0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2611 0.1105 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -0.5243 0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 1.0550 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2596 0.6581 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8512 -0.0502 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9508 -0.0526 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0949 -0.4310 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1007 0.3274 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 0.7538 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4286 -0.3417 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 -1.3279 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0218 1.0692 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 -0.3667 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1557 0.8759 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 -0.8876 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 -1.4862 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3641 0.9109 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2911 0.4611 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8435 2.0607 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2264 1.0940 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2533 -0.2274 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7331 1.4794 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9450 -0.7497 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 -0.9491 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5956 1.3379 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6151 1.4432 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0236 -0.7593 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2078 1.5855 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0888 0.3028 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1011 1.4495 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 -0.2523 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2426 -1.6064 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0012 -1.4556 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 1.8234 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 -1.4835 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 14 2 0 0 0 0
6 24 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
23 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-methylpropyl N-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]carbamate
4.2 InChI
InChI=1S/C16H17F3N2O3/c1-9(2)8-24-16(23)20-12-7-11(17)15(14(19)13(12)18)21-5-3-10(22)4-6-21/h3,5,7,9H,4,6,8H2,1-2H3,(H,20,23)
4.3 InChIKey
JYIRQOKNXFJWIE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)COC(=O)NC1=CC(=C(C(=C1F)F)N2CCC(=O)C=C2)F
4.5 Isomeric SMILES
-
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)
