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1,1,1-Trifluoro-2-Propanamine
CAS: 421-49-8 | C3H6F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
421-49-8
Molecular Formula:
C3H6F3N
Molecular Weight:
113.08200000000001 g/mol
Names and Synonyms:
1,1,1-Trifluoro-2-Propanamine
2-Amino-1,1,1-trifluoropropane
1,1,1-Trifluoro-2-aminopropane
1,1,1-Trifluoroprop-2-ylamine
2,2,2-Trifluoro-1-methylethylamine
1,1,1-Trifluoro-2-propanamine
Ethylamine, 2,2,2-trifluoro-1-methyl-
2-Propanamine, 1,1,1-trifluoro-
Identifiers:
SMILES:
CC(N)C(F)(F)F
InChI:
InChI=1S/C3H6F3N/c1-2(7)3(4,5)6/h2H,7H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.08200000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.045233852 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8959000000000001 | RDKit |
| molecular_mass | 113.08 g/mol | Legacy Database |
| cas-boiling-point | 46-47 °C None | Legacy Database |
| cas-canonical-smile | FC(F)(F)C(N)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6F3N/c1-2(7)3(4,5)6/h2H,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SNMLKBMPULDPTA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,1,1-Trifluoro-2-propanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.704400000000003 | RDKit |
