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4,4,4,4′,4′,4′-Hexafluorovaline
CAS: 16063-80-2 | C5H5F6NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16063-80-2
Molecular Formula:
C5H5F6NO2
Molecular Mass:
225.09 g/mol
Names and Synonyms:
4,4,4,4′,4′,4′-Hexafluorovaline
Valine, 4,4,4,4′,4′,4′-hexafluoro-
Butyric acid, 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)-, DL-
DL-Valine, 4,4,4,4′,4′,4′-hexafluoro-
4,4,4,4′,4′,4′-Hexafluorovaline
NSC 270745
2-Amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
Identifiers:
SMILES:
NC(C(=O)O)C(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C5H5F6NO2/c6-4(7,8)2(5(9,10)11)1(12)3(13)14/h1-2H,12H2,(H,13,14)
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 | 225.09 g/mol | CAS Common Chemistry |
| 225.08799999999994 g/mol | RDKit | |
| 225.02244772 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H5F6NO2/c6-4(7,8)2(5(9,10)11)1(12)3(13)14/h1-2H,12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=KRNSHCKTGFAMPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,4,4′,4′,4′-Hexafluorovaline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.1391 | RDKit |
| Molar Refractivity | 31.2112 | RDKit |
