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Molecule
Bis(Trifluoroacetyl)Imide
CAS: 407-24-9 · C4HF6NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 407-24-9
- Molecular Formula
- C4HF6NO2
- Molecular Mass
- 209.05 g/mol
Identifiers
CAS Registry Number
407-24-9
SMILES
O=C(N=C(O)C(F)(F)F)C(F)(F)F
InChI Key
GMQVFHZSXKJCIV-UHFFFAOYSA-N
InChI
InChI=1S/C4HF6NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h(H,11,12,13)
Names and Synonyms
- Bis(Trifluoroacetyl)Imide Common Name
- Acetamide, 2,2,2-trifluoro-N-(2,2,2-trifluoroacetyl)- Synonym
- Diacetamide, 2,2,2,2′,2′,2′-hexafluoro- Synonym
- Acetamide, 2,2,2-trifluoro-N-(trifluoroacetyl)- Synonym
- 2,2,2-Trifluoro-N-(2,2,2-trifluoroacetyl)acetamide Synonym
- 2,2,2,2′,2′,2′-Hexafluorodiacetamide Synonym
- Bis(trifluoroacetyl)imide Synonym
- N-(Trifluoroacetyl)trifluoroacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.05 g/mol | CAS Common Chemistry |
| 209.04499999999996 g/mol | RDKit | |
| 209.045 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 208.991147592 g/mol | RDKit |
| Boiling Point | 135-136 °C @ 744 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 209.05 g/mol. Edit any field — others recompute live.
