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Molecule
2,2,2-Trifluoro-N-(2,2,2-Trifluoroethyl)Ethanamine
CAS: 407-01-2 · C4H5F6N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 407-01-2
- Molecular Formula
- C4H5F6N
- Molecular Mass
- 181.08 g/mol
Identifiers
CAS Registry Number
407-01-2
SMILES
FC(F)(F)CNCC(F)(F)F
InChI Key
GTJGHXLFPMOKCE-UHFFFAOYSA-N
InChI
InChI=1S/C4H5F6N/c5-3(6,7)1-11-2-4(8,9)10/h11H,1-2H2
Names and Synonyms
- 2,2,2-Trifluoro-N-(2,2,2-Trifluoroethyl)Ethanamine Systematic Name
- Ethanamine, 2,2,2-trifluoro-N-(2,2,2-trifluoroethyl)- Synonym
- Diethylamine, 2,2,2,2′,2′,2′-hexafluoro- Synonym
- 2,2,2-Trifluoro-N-(2,2,2-trifluoroethyl)ethanamine Synonym
- Bis(2,2,2-trifluoroethyl)amine Synonym
- N,N-Bis(2,2,2-trifluoroethyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.08 g/mol | CAS Common Chemistry |
| 181.07899999999998 g/mol | RDKit | |
| 181.079 g/mol | RDKit | |
| Boiling Point | 79 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)CNCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H5F6N/c5-3(6,7)1-11-2-4(8,9)10/h11H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GTJGHXLFPMOKCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,2-Trifluoro-N-(2,2,2-trifluoroethyl)ethanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.7006 | RDKit |
| Molar Refractivity | 24.979699999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 181.03261848 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.
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MW = 181.08 g/mol. Edit any field — others recompute live.
