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N6-(2,2,2-Trifluoroacetyl)-L-Lysine
CAS: 10009-20-8 | C8H13F3N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10009-20-8
Molecular Formula:
C8H13F3N2O3
Molecular Mass:
242.20 g/mol
Names and Synonyms:
N6-(2,2,2-Trifluoroacetyl)-L-Lysine
L-Lysine, N6-(2,2,2-trifluoroacetyl)-
Lysine, N6-(trifluoroacetyl)-, L-
L-Lysine, N6-(trifluoroacetyl)-
N6-(2,2,2-Trifluoroacetyl)-L-lysine
N6-(Trifluoroacetyl)-L-lysine
N6-(Trifluoroacetyl)lysine
Nε-Trifluoroacetyl-L-lysine
Nω-(Trifluoroacetyl)-L-lysine
(S)-6-(Trifluoroacetylamino)-2-aminohexanoic acid
Identifiers:
SMILES:
N[C@@H](CCCCN=C(O)C(F)(F)F)C(=O)O
InChI:
InChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1
Key Properties
Melting Point
252-254 °C (decomp)
CAS Common Chemistry
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 | 242.20 g/mol | CAS Common Chemistry |
| 242.19699999999997 g/mol | RDKit | |
| 242.087826936 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCCCNC(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PZZHRSVBHRVIMI-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 252-254 °C (decomp) | CAS Common Chemistry |
| Name | N6-(2,2,2-Trifluoroacetyl)-L-lysine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| LogP | 1.0874 | RDKit |
| Molar Refractivity | 50.448000000000015 | RDKit |
