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N-Methyltrifluoroacetamide
CAS: 815-06-5 | C3H4F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
815-06-5
Molecular Formula:
C3H4F3NO
Molecular Weight:
127.06500000000001 g/mol
Names and Synonyms:
N-Methyltrifluoroacetamide
Acetamide, 2,2,2-trifluoro-N-methyl-
2,2,2-Trifluoro-N-methylacetamide
N-Methyltrifluoroacetamide
Identifiers:
SMILES:
CN=C(O)C(F)(F)F
InChI:
InChI=1S/C3H4F3NO/c1-7-2(8)3(4,5)6/h1H3,(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 127.07 g/mol | Legacy Database |
| cas-boiling-point | 156-157 °C None | Legacy Database |
| cas-canonical-smile | O=C(NC)C(F)(F)F None | Legacy Database |
| cas-inchi | InChI=1S/C3H4F3NO/c1-7-2(8)3(4,5)6/h1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=IQNHBUQSOSYAJU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 50-51 °C None | Legacy Database |
| cas-name | N-Methyltrifluoroacetamide None | Legacy Database |
| LogP | 1.135 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.06500000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.024498408 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.042799999999996 | RDKit |
