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Ethanamine, 2,2-Difluoro-
CAS: 430-67-1 | C2H5F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
430-67-1
Molecular Formula:
C2H5F2N
Molecular Weight:
81.065 g/mol
Names and Synonyms:
Ethanamine, 2,2-Difluoro-
Synonym
Ethanamine, 2,2-difluoro-
Synonym
Ethylamine, 2,2-difluoro-
Synonym
2,2-Difluoroethylamine
Synonym
2,2-Difluoroethanamine
Synonym
2,2-Difluoroethan-1-amine
Synonym
Identifiers:
SMILES:
NCC(F)F
InChI:
InChI=1S/C2H5F2N/c3-2(4)1-5/h2H,1,5H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 81.07 g/mol | Legacy Database |
| cas-boiling-point | 68-69 °C None | Legacy Database |
| cas-canonical-smile | FC(F)CN None | Legacy Database |
| cas-inchi | InChI=1S/C2H5F2N/c3-2(4)1-5/h2H,1,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OVRWUZYZECPJOB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethanamine, 2,2-difluoro- None | Legacy Database |
| LogP | 0.21019999999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 81.065 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 81.0390056 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.058400000000002 | RDKit |