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Bis(Trifluoroacetyl)Imide
CAS: 407-24-9 | C4HF6NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
407-24-9
Molecular Formula:
C4HF6NO2
Molecular Mass:
209.05 g/mol
Names and Synonyms:
Bis(Trifluoroacetyl)Imide
Acetamide, 2,2,2-trifluoro-N-(2,2,2-trifluoroacetyl)-
Diacetamide, 2,2,2,2′,2′,2′-hexafluoro-
Acetamide, 2,2,2-trifluoro-N-(trifluoroacetyl)-
2,2,2-Trifluoro-N-(2,2,2-trifluoroacetyl)acetamide
2,2,2,2′,2′,2′-Hexafluorodiacetamide
Bis(trifluoroacetyl)imide
N-(Trifluoroacetyl)trifluoroacetamide
Identifiers:
SMILES:
O=C(N=C(O)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C4HF6NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h(H,11,12,13)
Key Properties
Boiling Point
135-136 °C @ Press: 744 Torr
CAS Common Chemistry
Melting Point
85 °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 | 209.05 g/mol | CAS Common Chemistry |
| 209.04499999999996 g/mol | RDKit | |
| 208.991147592 g/mol | RDKit | |
| Boiling Point | 135-136 °C @ Press: 744 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(NC(=O)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4HF6NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GMQVFHZSXKJCIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | Bis(trifluoroacetyl)imide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 1.5941 | RDKit |
| Molar Refractivity | 27.1808 | RDKit |
