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Trifluoroacetamide
CAS: 354-38-1 | C2H2F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
354-38-1
Molecular Formula:
C2H2F3NO
Molecular Weight:
113.03800000000001 g/mol
Names and Synonyms:
Trifluoroacetamide
Acetamide, 2,2,2-trifluoro-
2,2,2-Trifluoroacetamide
Trifluoroacetamide
NSC 9449
Identifiers:
SMILES:
N=C(O)C(F)(F)F
InChI:
InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)
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 | 113.03800000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.008848344 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 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 | 1.08397 | RDKit |
| molecular_mass | 113.04 g/mol | Legacy Database |
| cas-boiling-point | 162.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(N)C(F)(F)F None | Legacy Database |
| cas-inchi | InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=NRKYWOKHZRQRJR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 72.5 °C None | Legacy Database |
| cas-name | Trifluoroacetamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.410500000000003 | RDKit |
