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Molecule
N-Methylbis(Trifluoroacetyl)Imide
CAS: 685-27-8 · C5H3F6NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 685-27-8
- Molecular Formula
- C5H3F6NO2
- Molecular Mass
- 223.07 g/mol
Identifiers
CAS Registry Number
685-27-8
SMILES
CN(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChI Key
AWGBWLXGUPTXHF-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F6NO2/c1-12(2(13)4(6,7)8)3(14)5(9,10)11/h1H3
Names and Synonyms
- N-Methylbis(Trifluoroacetyl)Imide Common Name
- Acetamide, 2,2,2-trifluoro-N-methyl-N-(2,2,2-trifluoroacetyl)- Synonym
- Diacetamide, 2,2,2,2′,2′,2′-hexafluoro-N-methyl- Synonym
- Acetamide, 2,2,2-trifluoro-N-methyl-N-(trifluoroacetyl)- Synonym
- 2,2,2-Trifluoro-N-methyl-N-(2,2,2-trifluoroacetyl)acetamide Synonym
- N-Methylbis(trifluoroacetyl)imide Synonym
- 2,2,2-Trifluoro-N-methyl-N-(trifluoroacetyl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.07 g/mol | CAS Common Chemistry |
| 223.07199999999997 g/mol | RDKit | |
| 223.072 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 1.096 | RDKit |
| Molar Refractivity | 29.887 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 223.006797656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 223.07 g/mol. Edit any field — others recompute live.
