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2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanamide
CAS: 423-54-1 | C8H2F15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
423-54-1
Molecular Formula:
C8H2F15NO
Molecular Mass:
413.08 g/mol
Names and Synonyms:
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanamide
Octanamide, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanamide
Perfluorocaprylamide
Perfluorooctanamide
Perfluorooctylamide
Pentadecafluorooctanamide
Perfluorooctanoic acid amide
Identifiers:
SMILES:
N=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C8H2F15NO/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H2,24,25)
Key Properties
Melting Point
137 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.08 g/mol | CAS Common Chemistry |
| 413.0799999999999 g/mol | RDKit | |
| 412.989686984 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H2F15NO/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H2,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=UGMUDSKJLAUMTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanamide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 4.89577 | RDKit |
| Molar Refractivity | 46.092499999999994 | RDKit |
