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Heptafluorobutyramide
CAS: 662-50-0 | C4H2F7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
662-50-0
Molecular Formula:
C4H2F7NO
Molecular Mass:
213.05 g/mol
Names and Synonyms:
Heptafluorobutyramide
Butanamide, 2,2,3,3,4,4,4-heptafluoro-
Butyramide, 2,2,3,3,4,4,4-heptafluoro-
2,2,3,3,4,4,4-Heptafluorobutanamide
Heptafluorobutyramide
Perfluorobutyramide
Heptafluorobutanoic acid amide
NSC 9451
Heptafluorobutanamide
Identifiers:
SMILES:
N=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C4H2F7NO/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H2,12,13)
Key Properties
Melting Point
103 °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 | 213.05 g/mol | CAS Common Chemistry |
| 213.05199999999996 g/mol | RDKit | |
| 213.002461224 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H2F7NO/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FOBJABJCODOMEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | Heptafluorobutyramide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.35457 | RDKit |
| Molar Refractivity | 26.304500000000004 | RDKit |
