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Molecule
(2,2,2-Trifluoroacetyl)Azanyl 2,2,2-Trifluoroacetate
CAS: 684-78-6 · C4HF6NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 684-78-6
- Molecular Formula
- C4HF6NO3
- Molecular Mass
- 225.04 g/mol
Identifiers
CAS Registry Number
684-78-6
SMILES
O=C(ON=C(O)C(F)(F)F)C(F)(F)F
InChI Key
CYSAMXITKBXZOP-UHFFFAOYSA-N
InChI
InChI=1S/C4HF6NO3/c5-3(6,7)1(12)11-14-2(13)4(8,9)10/h(H,11,12)
Names and Synonyms
- (2,2,2-Trifluoroacetyl)Azanyl 2,2,2-Trifluoroacetate Systematic Name
- Acetic acid, 2,2,2-trifluoro-, (2,2,2-trifluoroacetyl)azanyl ester Synonym
- Hydroxylamine, N,O-bis(trifluoroacetyl)- Synonym
- Acetamide, 2,2,2-trifluoro-N-[(trifluoroacetyl)oxy]- Synonym
- (2,2,2-Trifluoroacetyl)azanyl 2,2,2-trifluoroacetate Synonym
- N,O-Bis(trifluoroacetyl)hydroxylamine Synonym
- [(2,2,2-Trifluoroacetyl)amino] 2,2,2-trifluoroacetate Synonym
- 2,2,2-Trifluoro-N-(2,2,2-trifluoroacetoxy)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.04 g/mol | CAS Common Chemistry |
| 225.04399999999995 g/mol | RDKit | |
| 225.044 g/mol | RDKit | |
| Canonical SMILES | O=C(ONC(=O)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4HF6NO3/c5-3(6,7)1(12)11-14-2(13)4(8,9)10/h(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CYSAMXITKBXZOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C (sublm) | CAS Common Chemistry |
| Name | (2,2,2-Trifluoroacetyl)azanyl 2,2,2-trifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 1.5257 | RDKit |
| Molar Refractivity | 28.265800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 224.986062212 g/mol | RDKit |
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 |
|---|
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 = 225.04 g/mol. Edit any field — others recompute live.
