3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
7.7503 -1.8594 -0.1563 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 0.5284 0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1726 0.7983 0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0781 -0.4363 0.2798 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3965 -0.7944 0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7522 1.1214 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 -0.1802 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 0.5962 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0239 0.3004 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 1.3526 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 0.2410 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 2.1622 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2121 -0.5360 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4848 0.0576 -0.6592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5245 1.9016 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 -1.2139 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5300 -0.9844 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 -0.3384 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1030 0.4762 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0297 -0.4469 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4292 -1.0152 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2530 -0.6822 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4547 0.1323 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0976 -1.1806 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 2.3571 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 3.1823 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7315 -1.1483 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 -1.1554 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2393 0.7587 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2306 2.7098 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7895 -2.2282 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1776 -1.8335 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3128 -0.5266 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6731 0.9231 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9756 -1.6051 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3644 -0.5764 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6890 -1.1326 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0344 0.3346 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7836 -1.0922 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5569 1.4715 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0888 -1.5619 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2487 -0.3303 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5707 -1.9764 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
5 39 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 25 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 15 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 21 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
19 23 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-fluoro-3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropan-2-ol
4.2 InChI
InChI=1S/C19H19FN2O2/c1-21-15-5-2-13(3-6-15)18-8-4-14-10-17(7-9-19(14)22-18)24-12-16(23)11-20/h2-10,16,21,23H,11-12H2,1H3
4.3 InChIKey
QXGZMQJLUUBGMN-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=CC=C(C=C1)C2=NC3=C(C=C2)C=C(C=C3)OCC(CF)O
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)
