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2,2,2-Trifluoroethylamine
CAS: 753-90-2 | C2H4F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
753-90-2
Molecular Formula:
C2H4F3N
Molecular Mass:
99.06 g/mol
Names and Synonyms:
2,2,2-Trifluoroethylamine
Ethanamine, 2,2,2-trifluoro-
Ethylamine, 2,2,2-trifluoro-
2,2,2-Trifluoroethanamine
Trifluoroethylamine
2,2,2-Trifluoroethylamine
TFEA
β,β,β-Trifluoroethylamine
1-Amino-2,2,2-trifluoroethane
2,2,2-Trifluoro-1-ethanamine
2,2,2-Trifluoro-1-aminoethane
2,2,2-Trifluoroethaneamine
Identifiers:
SMILES:
NCC(F)(F)F
InChI:
InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2
Key Properties
Boiling Point
37.5 °C
CAS Common Chemistry
Density
1.25 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.06 g/mol | CAS Common Chemistry |
| 99.055 g/mol | RDKit | |
| 99.029583788 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2452 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 37.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)CN | CAS Common Chemistry |
| InChI | InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KIPSRYDSZQRPEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,2-Trifluoroethylamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.5074 | RDKit |
| Molar Refractivity | 15.109400000000003 | RDKit |
