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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
Names and Synonyms:
5,5,5-Trifluoroleucine
Leucine, 5,5,5-trifluoro-
Leucine, 5,5,5-trifluoro-, DL-
DL-Leucine, 5,5,5-trifluoro-
5,5,5-Trifluoroleucine
DL-5′,5′,5′-Trifluoroleucine
Norvaline, 5,5,5-trifluoro-4-methyl-, DL-
DL-5,5,5-Trifluoroleucine
5′,5′,5′-Trifluoroleucine
Trifluoroleucine
5,5,5-Trifluoro-DL-leucine
NSC 90440
2-Amino-5,5,5-trifluoro-4-methylpentanoic acid
Identifiers:
SMILES:
CC(CC(N)C(=O)O)C(F)(F)F
InChI:
InChI=1S/C6H10F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.15 g/mol | CAS Common Chemistry |
| 185.14499999999995 g/mol | RDKit | |
| 185.06636322 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 |
| LogP | 0.9868000000000001 | RDKit |
| Molar Refractivity | 35.44719999999999 | RDKit |
