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Molecule
2,2-Difluoroacetamide
CAS: 359-38-6 · C2H3F2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 359-38-6
- Molecular Formula
- C2H3F2NO
- Molecular Mass
- 95.05 g/mol
Identifiers
CAS Registry Number
359-38-6
SMILES
N=C(O)C(F)F
InChI Key
ZMIBIIAWFMCVFD-UHFFFAOYSA-N
InChI
InChI=1S/C2H3F2NO/c3-1(4)2(5)6/h1H,(H2,5,6)
Names and Synonyms
- 2,2-Difluoroacetamide Systematic Name
- Acetamide, 2,2-difluoro- Synonym
- 2,2-Difluoroacetamide Synonym
- Difluoroacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.05 g/mol | CAS Common Chemistry |
| 95.048 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C2H3F2NO/c3-1(4)2(5)6/h1H,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=ZMIBIIAWFMCVFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51.8 °C | CAS Common Chemistry |
| Name | 2,2-Difluoroacetamide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 0.78677 | RDKit |
| 0.7868 | RDKit | |
| Molar Refractivity | 16.3595 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 95.018270156 g/mol | RDKit |
| Boiling Point | 108.63 °C @ 35 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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 = 95.05 g/mol. Edit any field — others recompute live.
