3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-2.0577 5.0074 -0.1681 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 -0.6058 1.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5890 -2.2437 -0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6871 -1.0539 -0.4822 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 -0.2351 0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9383 -1.2116 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3867 -0.3360 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0972 -0.8275 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3644 -1.2495 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 1.1571 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 -1.0948 2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2380 -2.2042 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 -0.0275 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 -1.0243 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1369 1.6103 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5495 2.0023 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4109 -0.2165 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1253 -0.7115 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 2.9115 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 3.3036 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5830 3.7582 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5657 -2.6709 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4389 -3.1371 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5385 -0.9005 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 -1.0302 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5229 -2.2238 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2995 -1.5746 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 -0.2594 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 -2.1650 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4540 -0.5519 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2726 -1.8495 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7858 -3.2048 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4821 0.3495 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 -1.4138 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1694 1.0005 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1221 1.6943 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 0.0242 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 3.2683 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 3.9646 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1966 -1.8821 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 -3.5831 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5845 -2.8738 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0812 -4.1730 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4799 -2.8065 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4690 -3.1192 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 24 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 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
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
4.2 InChI
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
4.3 InChIKey
WSEQXVZVJXJVFP-FQEVSTJZSA-N
4.4 Canonical SMILES
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
4.5 Isomeric SMILES
CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)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)
