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Molecule
2,2,2-Trifluoro-N-Methoxy-N-Methylacetamide
CAS: 104863-67-4 · C4H6F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104863-67-4
- Molecular Formula
- C4H6F3NO2
- Molecular Mass
- 157.09 g/mol
Identifiers
CAS Registry Number
104863-67-4
SMILES
CON(C)C(=O)C(F)(F)F
InChI Key
JDBJZZTZYKUFFK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6F3NO2/c1-8(10-2)3(9)4(5,6)7/h1-2H3
Names and Synonyms
- 2,2,2-Trifluoro-N-Methoxy-N-Methylacetamide Systematic Name
- Acetamide, 2,2,2-trifluoro-N-methoxy-N-methyl- Synonym
- 2,2,2-Trifluoro-N-methoxy-N-methylacetamide Synonym
- N-Methoxy-N-methyltrifluoroacetamide Synonym
- N-Methyl-N-methoxytrifluoroacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.09 g/mol | CAS Common Chemistry |
| 157.09099999999998 g/mol | RDKit | |
| 157.091 g/mol | RDKit | |
| Canonical SMILES | O=C(N(OC)C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H6F3NO2/c1-8(10-2)3(9)4(5,6)7/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JDBJZZTZYKUFFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,2-Trifluoro-N-methoxy-N-methylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 0.5685 | RDKit |
| Molar Refractivity | 25.833999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 157.035063092 g/mol | RDKit |
| Boiling Point | 52 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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.
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MW = 157.09 g/mol. Edit any field — others recompute live.
