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Deoxo-Fluor
CAS: 202289-38-1 | C6H14F3NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
202289-38-1
Molecular Formula:
C6H14F3NO2S
Molecular Mass:
221.24 g/mol
Names and Synonyms:
Deoxo-Fluor
Sulfur, trifluoro[2-methoxy-N-(2-methoxyethyl)ethanaminato-κN]-, (T-4)-
(T-4)-Trifluoro[2-methoxy-N-(2-methoxyethyl)ethanaminato-κN]sulfur
Deoxo-Fluor
Bis(2-methoxyethyl)aminosulfur trifluoride
Deoxy-Fluor
BAST
Ethanamine, 2-ethoxy-N-(2-ethoxyethyl)-N-(trifluorothio)-
Identifiers:
SMILES:
COCCN(CCOC)S(F)(F)F
InChI:
InChI=1S/C6H14F3NO2S/c1-11-5-3-10(4-6-12-2)13(7,8)9/h3-6H2,1-2H3
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 | 221.24 g/mol | CAS Common Chemistry |
| 221.24399999999997 g/mol | RDKit | |
| 221.069734348 g/mol | RDKit | |
| Canonical SMILES | FS(F)(F)N(CCOC)CCOC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14F3NO2S/c1-11-5-3-10(4-6-12-2)13(7,8)9/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=APOYTRAZFJURPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Deoxo-Fluor | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 21.700000000000003 Ų | RDKit |
| LogP | 1.9543000000000001 | RDKit |
| Molar Refractivity | 46.24000000000003 | RDKit |
