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N-Methylbis(Trifluoroacetyl)Imide
CAS: 685-27-8 | C5H3F6NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
685-27-8
Molecular Formula:
C5H3F6NO2
Molecular Mass:
223.07 g/mol
Names and Synonyms:
N-Methylbis(Trifluoroacetyl)Imide
Acetamide, 2,2,2-trifluoro-N-methyl-N-(2,2,2-trifluoroacetyl)-
Diacetamide, 2,2,2,2′,2′,2′-hexafluoro-N-methyl-
Acetamide, 2,2,2-trifluoro-N-methyl-N-(trifluoroacetyl)-
2,2,2-Trifluoro-N-methyl-N-(2,2,2-trifluoroacetyl)acetamide
N-Methylbis(trifluoroacetyl)imide
2,2,2-Trifluoro-N-methyl-N-(trifluoroacetyl)acetamide
Identifiers:
SMILES:
CN(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChI:
InChI=1S/C5H3F6NO2/c1-12(2(13)4(6,7)8)3(14)5(9,10)11/h1H3
Key Properties
Boiling Point
118 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 223.07 g/mol | CAS Common Chemistry |
| 223.07199999999997 g/mol | RDKit | |
| 223.006797656 g/mol | RDKit | |
| Boiling Point | 118 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N(C(=O)C(F)(F)F)C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F6NO2/c1-12(2(13)4(6,7)8)3(14)5(9,10)11/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AWGBWLXGUPTXHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methylbis(trifluoroacetyl)imide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 1.096 | RDKit |
| Molar Refractivity | 29.887 | RDKit |
