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Molecule
3,3,3-Trifluoroalanine
CAS: 17463-43-3 · C3H4F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17463-43-3
- Molecular Formula
- C3H4F3NO2
- Molecular Mass
- 143.06 g/mol
Identifiers
CAS Registry Number
17463-43-3
SMILES
NC(C(=O)O)C(F)(F)F
InChI Key
HMJQKIDUCWWIBW-UHFFFAOYSA-N
InChI
InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)
Names and Synonyms
- 3,3,3-Trifluoroalanine Synonym
- Alanine, 3,3,3-trifluoro- Synonym
- 3,3,3-Trifluoro-DL-alanine Synonym
- β,β,β-Trifluoro-DL-alanine Synonym
- DL-3,3,3-Trifluoroalanine Synonym
- DL-α-Trifluoromethylglycine Synonym
- DL-Trifluoroalanine Synonym
- 2-Amino-3,3,3-trifluoropropanoic acid Synonym
- 3,3,3-Trifluoro-Dl-alanine Synonym
- Alanine, 3,3,3-trifluoro-, DL- Synonym
- DL-Alanine, 3,3,3-trifluoro- Synonym
- 3,3,3-Trifluoroalanine 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(O)C(N)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HMJQKIDUCWWIBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3,3-Trifluoroalanine | 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 | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.0394000000000001 | RDKit |
| -0.0394 | RDKit | |
| Molar Refractivity | 21.666200000000003 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 143.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4F3NO2.
