Back to Search
Molecule
1,1-Dimethylethyl 3,3-Difluoro-1-Azetidinecarboxylate
CAS: 1255666-59-1 · C8H13F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1255666-59-1
- Molecular Formula
- C8H13F2NO2
- Molecular Mass
- 193.19 g/mol
Identifiers
CAS Registry Number
1255666-59-1
SMILES
CC(C)(C)OC(=O)N1CC(F)(F)C1
InChI Key
GJXFELMSTZXKLU-UHFFFAOYSA-N
InChI
InChI=1S/C8H13F2NO2/c1-7(2,3)13-6(12)11-4-8(9,10)5-11/h4-5H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 3,3-Difluoro-1-Azetidinecarboxylate Systematic Name
- 1-Azetidinecarboxylic acid, 3,3-difluoro-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 3,3-difluoro-1-azetidinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.19 g/mol | CAS Common Chemistry |
| 193.19299999999996 g/mol | RDKit | |
| 193.193 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(F)(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13F2NO2/c1-7(2,3)13-6(12)11-4-8(9,10)5-11/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJXFELMSTZXKLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3,3-difluoro-1-azetidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 1.8724 | RDKit |
| Molar Refractivity | 42.75400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 193.091435096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 193.19 g/mol. Edit any field — others recompute live.
