3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-0.9115 -2.6737 -1.4913 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1881 1.2890 -0.2607 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2253 1.4078 1.6792 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5897 2.7257 0.0705 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5124 1.3371 -0.4724 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3697 1.7702 -0.3901 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3672 -0.4324 0.5932 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 2.4955 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 0.9237 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 1.6350 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5033 2.1841 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7939 0.6130 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 1.9354 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 0.8131 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7182 1.4707 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6738 -0.4566 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 -1.5359 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0489 -1.4391 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 -2.6255 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 0.4714 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5781 -1.6142 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 0.4403 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3484 -1.4628 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2455 -3.7207 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 -0.5259 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 -2.7074 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2832 -3.7602 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9701 1.4426 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 2.7622 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 3.3762 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 1.7018 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 0.0183 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1723 2.4922 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 0.7862 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 3.0876 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4589 1.4049 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7680 -0.2666 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4149 0.3544 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 2.8635 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7705 2.1656 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6080 1.0993 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 0.7643 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3726 1.2063 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7294 0.6447 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1608 2.3514 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 1.2376 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 -0.8699 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 -2.2144 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 -4.5574 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2941 -0.5701 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 -2.7374 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -4.6121 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 23 1 0 0 0 0
19 24 2 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
4.2 InChI
InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
4.3 InChIKey
ZEWQUBUPAILYHI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)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)
