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2,2,2-Trifluoro-N-(Hydroxymethyl)Acetamide
CAS: 50667-69-1 | C3H4F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50667-69-1
Molecular Formula:
C3H4F3NO2
Molecular Weight:
143.064 g/mol
Names and Synonyms:
2,2,2-Trifluoro-N-(Hydroxymethyl)Acetamide
Acetamide, 2,2,2-trifluoro-N-(hydroxymethyl)-
2,2,2-Trifluoro-N-(hydroxymethyl)acetamide
N-(Hydroxymethyl)trifluoroacetamide
N-(Hydroxymethyl)-2,2,2-trifluoroacetamide
Identifiers:
SMILES:
OCN=C(O)C(F)(F)F
InChI:
InChI=1S/C3H4F3NO2/c4-3(5,6)2(9)7-1-8/h8H,1H2,(H,7,9)
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 | 143.06 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NCO)C(F)(F)F None | Legacy Database |
| cas-inchi | InChI=1S/C3H4F3NO2/c4-3(5,6)2(9)7-1-8/h8H,1H2,(H,7,9) None | Legacy Database |
| cas-inchi-key | InChIKey=URUWXKFAEKTWKG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 99 °C None | Legacy Database |
| cas-name | 2,2,2-Trifluoro-N-(hydroxymethyl)acetamide None | Legacy Database |
| LogP | 0.45499999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.064 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.019413028 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 52.82000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.204599999999996 | RDKit |
