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2,2-Difluoroacetamide
CAS: 359-38-6 | C2H3F2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
359-38-6
Molecular Formula:
C2H3F2NO
Molecular Weight:
95.048 g/mol
Names and Synonyms:
2,2-Difluoroacetamide
Common Name
Difluoroacetamide
Synonym
2,2-Difluoroacetamide
Synonym
Acetamide, 2,2-difluoro-
Synonym
Identifiers:
SMILES:
N=C(O)C(F)F
InChI:
InChI=1S/C2H3F2NO/c3-1(4)2(5)6/h1H,(H2,5,6)
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 95.048 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 95.018270156 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.08 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.78677 | RDKit |
| molecular_mass | 95.05 g/mol | Legacy Database |
| cas-boiling-point | 108.63 °C @ Press: 35 Torr None | Legacy Database |
| cas-canonical-smile | O=C(N)C(F)F None | Legacy Database |
| cas-inchi | InChI=1S/C2H3F2NO/c3-1(4)2(5)6/h1H,(H2,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=ZMIBIIAWFMCVFD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 51.8 °C None | Legacy Database |
| cas-name | 2,2-Difluoroacetamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.3595 | RDKit |