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Molecule
5,5,5-Trifluoroleucine
CAS: 2792-72-5 · C6H10F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2792-72-5
- Molecular Formula
- C6H10F3NO2
- Molecular Mass
- 185.15 g/mol
Identifiers
CAS Registry Number
2792-72-5
SMILES
CC(CC(N)C(=O)O)C(F)(F)F
InChI Key
XFGVJLGVINCWDP-UHFFFAOYSA-N
InChI
InChI=1S/C6H10F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)
Names and Synonyms
- 5,5,5-Trifluoroleucine Systematic Name
- Leucine, 5,5,5-trifluoro- Synonym
- Leucine, 5,5,5-trifluoro-, DL- Synonym
- DL-Leucine, 5,5,5-trifluoro- Synonym
- 5,5,5-Trifluoroleucine Synonym
- DL-5′,5′,5′-Trifluoroleucine Synonym
- Norvaline, 5,5,5-trifluoro-4-methyl-, DL- Synonym
- DL-5,5,5-Trifluoroleucine Synonym
- 5′,5′,5′-Trifluoroleucine Synonym
- Trifluoroleucine Synonym
- 5,5,5-Trifluoro-DL-leucine Synonym
- NSC 90440 Synonym
- 2-Amino-5,5,5-trifluoro-4-methylpentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.15 g/mol | CAS Common Chemistry |
| 185.14499999999995 g/mol | RDKit | |
| 185.145 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC(C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H10F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XFGVJLGVINCWDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,5,5-Trifluoroleucine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.9868000000000001 | RDKit |
| 0.9868 | RDKit | |
| Molar Refractivity | 35.44719999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 185.06636322 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 185.15 g/mol. Edit any field — others recompute live.
