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Molecule
N-Methyltrifluoroacetamide
CAS: 815-06-5 · C3H4F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 815-06-5
- Molecular Formula
- C3H4F3NO
- Molecular Mass
- 127.07 g/mol
Identifiers
CAS Registry Number
815-06-5
SMILES
CN=C(O)C(F)(F)F
InChI Key
IQNHBUQSOSYAJU-UHFFFAOYSA-N
InChI
InChI=1S/C3H4F3NO/c1-7-2(8)3(4,5)6/h1H3,(H,7,8)
Names and Synonyms
- N-Methyltrifluoroacetamide Synonym
- Acetamide, 2,2,2-trifluoro-N-methyl- Synonym
- 2,2,2-Trifluoro-N-methylacetamide Synonym
- N-Methyltrifluoroacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(NC)C(F)(F)F | CAS Common Chemistry |
| Molecular Mass | 127.07 g/mol | CAS Common Chemistry |
| 127.06500000000001 g/mol | RDKit | |
| 127.065 g/mol | RDKit | |
| Boiling Point | 156-157 °C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4F3NO/c1-7-2(8)3(4,5)6/h1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=IQNHBUQSOSYAJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-51 °C | CAS Common Chemistry |
| Name | N-Methyltrifluoroacetamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.135 | RDKit |
| Molar Refractivity | 22.042799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 127.024498408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 127.07 g/mol. Edit any field — others recompute live.
