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Molecule
Deoxo-Fluor
CAS: 202289-38-1 · C6H14F3NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 202289-38-1
- Molecular Formula
- C6H14F3NO2S
- Molecular Mass
- 221.24 g/mol
Identifiers
CAS Registry Number
202289-38-1
SMILES
COCCN(CCOC)S(F)(F)F
InChI Key
APOYTRAZFJURPB-UHFFFAOYSA-N
InChI
InChI=1S/C6H14F3NO2S/c1-11-5-3-10(4-6-12-2)13(7,8)9/h3-6H2,1-2H3
Names and Synonyms
- Deoxo-Fluor Synonym
- Sulfur, trifluoro[2-methoxy-N-(2-methoxyethyl)ethanaminato-κN]-, (T-4)- Synonym
- (T-4)-Trifluoro[2-methoxy-N-(2-methoxyethyl)ethanaminato-κN]sulfur Synonym
- Deoxo-Fluor Synonym
- Bis(2-methoxyethyl)aminosulfur trifluoride Synonym
- Deoxy-Fluor Synonym
- BAST Synonym
- Ethanamine, 2-ethoxy-N-(2-ethoxyethyl)-N-(trifluorothio)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.24 g/mol | CAS Common Chemistry |
| 221.24399999999997 g/mol | RDKit | |
| 221.244 g/mol | RDKit | |
| 221.237 g/mol | chempirical lib | |
| 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 |
| 21.7 Ų | RDKit | |
| LogP | 1.9543000000000001 | RDKit |
| 1.9543 | RDKit | |
| Molar Refractivity | 46.24000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 221.069734348 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 221.24 g/mol. Edit any field — others recompute live.
