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Molecule
1-Propanamine, 3,3,3-Trifluoro-, Hydrochloride (1:1)
CAS: 2968-33-4 · C3H7ClF3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2968-33-4
- Molecular Formula
- C3H7ClF3N
- Molecular Mass
- 149.54 g/mol
Identifiers
CAS Registry Number
2968-33-4
SMILES
Cl.NCCC(F)(F)F
InChI Key
IGOPOYHPIKTQSS-UHFFFAOYSA-N
InChI
InChI=1S/C3H6F3N.ClH/c4-3(5,6)1-2-7;/h1-2,7H2;1H
Names and Synonyms
- 1-Propanamine, 3,3,3-Trifluoro-, Hydrochloride (1:1) Synonym
- 1-Propanamine, 3,3,3-trifluoro-, hydrochloride (1:1) Synonym
- Propylamine, 3,3,3-trifluoro-, hydrochloride Synonym
- 1-Propanamine, 3,3,3-trifluoro-, hydrochloride Synonym
- 3,3,3-Trifluoropropylamine hydrochloride Synonym
- 3,3,3-Trifluoropropylamine monohydrochloride Synonym
- 3,3,3-Trifluoro-1-propanamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.54 g/mol | CAS Common Chemistry |
| 149.543 g/mol | RDKit | |
| Canonical SMILES | Cl.FC(F)(F)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H6F3N.ClH/c4-3(5,6)1-2-7;/h1-2,7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IGOPOYHPIKTQSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-222.5 °C | CAS Common Chemistry |
| Name | 1-Propanamine, 3,3,3-trifluoro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.3193000000000001 | RDKit |
| 1.3193 | RDKit | |
| Molar Refractivity | 26.9744 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 149.021911564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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60
40
20
0 ppm
| 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.
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MW = 149.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7ClF3N.
