3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
5.3495 -1.6112 0.6675 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6793 0.3889 0.3559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1598 -2.1559 0.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 -1.6007 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -1.5167 -0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2262 4.1726 0.6201 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4330 1.9939 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6738 2.3793 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8165 0.6982 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 -0.9748 0.9664 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0092 -0.7582 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3111 3.6505 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3191 -1.1514 2.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8482 -2.0172 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 -1.5033 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 -2.3927 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 -1.7375 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 -1.3627 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8760 -2.2524 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7515 -0.4155 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8743 -0.4515 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2512 0.7746 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5186 0.7434 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8954 1.9694 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0291 1.9537 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6892 3.1774 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6860 2.7962 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6860 1.8818 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4090 1.5671 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4067 2.5266 -1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5448 -0.1181 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5114 0.8133 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 -0.0880 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1969 3.9088 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6121 4.4914 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6211 3.5236 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 -1.3700 3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 -0.2576 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0147 -1.9950 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 -1.2198 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1822 -2.7934 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 -0.9781 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 -2.5453 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 0.7988 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4012 0.7145 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 2.9046 -1.1813 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 11 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 11 2 0 0 0 0
6 26 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate
4.2 InChI
InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1
4.3 InChIKey
TYIYMOAHACZAMQ-CQSZACIVSA-N
4.4 Canonical SMILES
CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)F
4.5 Isomeric SMILES
CCCCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)F
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)
