3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 17 0 1 0 0 0 0 0999 V2000
-1.8098 -0.1735 -1.7775 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8223 -1.2594 -0.1849 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5331 -1.2170 1.3234 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 -2.1453 -0.6456 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 -0.8409 1.4255 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2537 1.8926 -0.0164 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3740 1.4051 -0.1824 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2448 0.7849 1.5775 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 0.6716 -1.5274 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1168 -0.0210 0.1929 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6479 1.5771 0.4330 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5731 -0.0881 -0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 -0.3646 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 -0.9652 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8386 -0.6125 0.0857 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1774 0.9420 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9016 0.4144 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 -1.5537 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
7 16 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
10 17 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)propane
4.2 InChI
InChI=1S/C5HF11O/c6-1(2(7,8)9)17-5(15,16)3(10,11)4(12,13)14/h1H
4.3 InChIKey
CUTPKDUMZWIJKT-UHFFFAOYSA-N
4.4 Canonical SMILES
C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(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)