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Molecule
1,1,1-Trifluoro-2-Propanamine
CAS: 421-49-8 · C3H6F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 421-49-8
- Molecular Formula
- C3H6F3N
- Molecular Mass
- 113.08 g/mol
Identifiers
CAS Registry Number
421-49-8
SMILES
CC(N)C(F)(F)F
InChI Key
SNMLKBMPULDPTA-UHFFFAOYSA-N
InChI
InChI=1S/C3H6F3N/c1-2(7)3(4,5)6/h2H,7H2,1H3
Names and Synonyms
- 1,1,1-Trifluoro-2-Propanamine Systematic Name
- 2-Propanamine, 1,1,1-trifluoro- Synonym
- Ethylamine, 2,2,2-trifluoro-1-methyl- Synonym
- 1,1,1-Trifluoro-2-propanamine Synonym
- 2,2,2-Trifluoro-1-methylethylamine Synonym
- 1,1,1-Trifluoroprop-2-ylamine Synonym
- 1,1,1-Trifluoro-2-aminopropane Synonym
- 2-Amino-1,1,1-trifluoropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.08 g/mol | CAS Common Chemistry |
| 113.08200000000001 g/mol | RDKit | |
| 113.082 g/mol | RDKit | |
| Boiling Point | 46-47 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6F3N/c1-2(7)3(4,5)6/h2H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNMLKBMPULDPTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-2-propanamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.8959000000000001 | RDKit |
| 0.8959 | RDKit | |
| Molar Refractivity | 19.704400000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 113.045233852 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
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MW = 113.08 g/mol. Edit any field — others recompute live.
