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2,2,2-Trifluoroethylamine Hydrochloride
CAS: 373-88-6 | C2H5ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
373-88-6
Molecular Formula:
C2H5ClF3N
Molecular Weight:
135.51600000000002 g/mol
Names and Synonyms:
2,2,2-Trifluoroethylamine Hydrochloride
2,2,2-Trifluoroethan-1-aminium chloride
2,2,2-Trifluoro-1-ethanamine hydrochloride
2,2,2-Trifluoroethanamine hydrochloride
2,2,2-Trifluoroethylamine hydrochloride
Ethanamine, 2,2,2-trifluoro-, hydrochloride
Ethylamine, 2,2,2-trifluoro-, hydrochloride
Ethanamine, 2,2,2-trifluoro-, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.NCC(F)(F)F
InChI:
InChI=1S/C2H4F3N.ClH/c3-2(4,5)1-6;/h1,6H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 135.52 g/mol | Legacy Database |
| cas-canonical-smile | Cl.FC(F)(F)CN None | Legacy Database |
| cas-inchi | InChI=1S/C2H4F3N.ClH/c3-2(4,5)1-6;/h1,6H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=ZTUJDPKOHPKRMO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >200 °C (sublm) @ Solvent: Ethanol None | Legacy Database |
| cas-name | 2,2,2-Trifluoroethylamine hydrochloride None | Legacy Database |
| LogP | 0.9292 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.51600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.0062615 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 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 | 22.357400000000002 | RDKit |
