3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
3.4781 2.3417 -0.0005 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 1.3155 0.0005 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3833 -1.3918 -0.0005 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1008 -1.2456 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0440 0.8646 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 0.6803 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 0.4301 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 -0.8802 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 1.2026 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 -0.8822 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7162 -0.4191 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3644 1.6555 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 -0.4208 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1017 0.3542 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4541 -1.7201 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1015 0.3517 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 -0.0244 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 0.1535 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 1.0126 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7486 -1.2278 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9463 0.4904 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 -1.7500 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1409 -0.8907 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3809 -1.4808 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4919 2.0792 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 -1.4845 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5080 0.1645 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 -1.3071 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 2.2835 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 2.2861 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 -1.3089 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5069 0.1619 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1523 0.0395 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9299 0.9546 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8163 -2.6126 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4932 -2.0714 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1520 0.0368 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9295 0.9504 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8465 1.8607 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1803 1.6954 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9506 -1.9565 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1954 -2.8252 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
3 23 1 0 0 0 0
4 17 2 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 40 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea
4.2 InChI
InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23)
4.3 InChIKey
PYDHHHKUANVSJV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)NC4=C(C(=C(C=C4)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)
