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Molecule
2,2,2-Trifluoro-N-(Hydroxymethyl)Acetamide
CAS: 50667-69-1 · C3H4F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50667-69-1
- Molecular Formula
- C3H4F3NO2
- Molecular Mass
- 143.06 g/mol
Identifiers
CAS Registry Number
50667-69-1
SMILES
OCN=C(O)C(F)(F)F
InChI Key
URUWXKFAEKTWKG-UHFFFAOYSA-N
InChI
InChI=1S/C3H4F3NO2/c4-3(5,6)2(9)7-1-8/h8H,1H2,(H,7,9)
Names and Synonyms
- 2,2,2-Trifluoro-N-(Hydroxymethyl)Acetamide Synonym
- Acetamide, 2,2,2-trifluoro-N-(hydroxymethyl)- Synonym
- 2,2,2-Trifluoro-N-(hydroxymethyl)acetamide Synonym
- N-(Hydroxymethyl)trifluoroacetamide Synonym
- N-(Hydroxymethyl)-2,2,2-trifluoroacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.06 g/mol | CAS Common Chemistry |
| 143.064 g/mol | RDKit | |
| Canonical SMILES | O=C(NCO)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H4F3NO2/c4-3(5,6)2(9)7-1-8/h8H,1H2,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=URUWXKFAEKTWKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | 2,2,2-Trifluoro-N-(hydroxymethyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| 52.82 Ų | RDKit | |
| LogP | 0.45499999999999996 | RDKit |
| 0.455 | RDKit | |
| Molar Refractivity | 23.204599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 143.019413028 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
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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.
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MW = 143.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4F3NO2.
