Back to Search
2,2,2-Trifluoro-N-Methoxy-N-Methylacetamide
CAS: 104863-67-4 | C4H6F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104863-67-4
Molecular Formula:
C4H6F3NO2
Molecular Mass:
157.09 g/mol
Names and Synonyms:
2,2,2-Trifluoro-N-Methoxy-N-Methylacetamide
Acetamide, 2,2,2-trifluoro-N-methoxy-N-methyl-
2,2,2-Trifluoro-N-methoxy-N-methylacetamide
N-Methoxy-N-methyltrifluoroacetamide
N-Methyl-N-methoxytrifluoroacetamide
Identifiers:
SMILES:
CON(C)C(=O)C(F)(F)F
InChI:
InChI=1S/C4H6F3NO2/c1-8(10-2)3(9)4(5,6)7/h1-2H3
Key Properties
Boiling Point
52 °C @ Press: 30 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 157.09 g/mol | CAS Common Chemistry |
| 157.09099999999998 g/mol | RDKit | |
| 157.035063092 g/mol | RDKit | |
| Boiling Point | 52 °C @ Press: 30 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.5685 | RDKit |
| Molar Refractivity | 25.833999999999993 | RDKit |
