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1-Propanamine, 3,3,3-Trifluoro-, Hydrochloride (1:1)
CAS: 2968-33-4 | C3H7ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2968-33-4
Molecular Formula:
C3H7ClF3N
Molecular Weight:
149.543 g/mol
Names and Synonyms:
1-Propanamine, 3,3,3-Trifluoro-, Hydrochloride (1:1)
1-Propanamine, 3,3,3-trifluoro-, hydrochloride (1:1)
Propylamine, 3,3,3-trifluoro-, hydrochloride
1-Propanamine, 3,3,3-trifluoro-, hydrochloride
3,3,3-Trifluoropropylamine hydrochloride
3,3,3-Trifluoropropylamine monohydrochloride
3,3,3-Trifluoro-1-propanamine hydrochloride
Identifiers:
SMILES:
Cl.NCCC(F)(F)F
InChI:
InChI=1S/C3H6F3N.ClH/c4-3(5,6)1-2-7;/h1-2,7H2;1H
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 | 149.54 g/mol | Legacy Database |
| cas-canonical-smile | Cl.FC(F)(F)CCN None | Legacy Database |
| cas-inchi | InChI=1S/C3H6F3N.ClH/c4-3(5,6)1-2-7;/h1-2,7H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=IGOPOYHPIKTQSS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 222-222.5 °C None | Legacy Database |
| cas-name | 1-Propanamine, 3,3,3-trifluoro-, hydrochloride (1:1) None | Legacy Database |
| LogP | 1.3193000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.543 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.021911564 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 26.9744 | RDKit |
