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3,3,3-Trifluoroalanine
CAS: 17463-43-3 | C3H4F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17463-43-3
Molecular Formula:
C3H4F3NO2
Molecular Weight:
143.064 g/mol
Names and Synonyms:
3,3,3-Trifluoroalanine
Alanine, 3,3,3-trifluoro-
3,3,3-Trifluoro-DL-alanine
β,β,β-Trifluoro-DL-alanine
DL-3,3,3-Trifluoroalanine
DL-α-Trifluoromethylglycine
DL-Trifluoroalanine
2-Amino-3,3,3-trifluoropropanoic acid
3,3,3-Trifluoro-Dl-alanine
Alanine, 3,3,3-trifluoro-, DL-
DL-Alanine, 3,3,3-trifluoro-
3,3,3-Trifluoroalanine
Identifiers:
SMILES:
NC(C(=O)O)C(F)(F)F
InChI:
InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)
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
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 | 63.32000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.0394000000000001 | RDKit |
| molecular_mass | 143.06 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)C(F)(F)F None | Legacy Database |
| cas-inchi | InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=HMJQKIDUCWWIBW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,3,3-Trifluoroalanine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.666200000000003 | RDKit |
