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Acetamide, 2-Amino-N-(2,2,2-Trifluoroethyl)-, Hydrochloride (1:1)
CAS: 1171331-39-7 | C4H8ClF3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1171331-39-7
Molecular Formula:
C4H8ClF3N2O
Molecular Mass:
192.57 g/mol
Names and Synonyms:
Acetamide, 2-Amino-N-(2,2,2-Trifluoroethyl)-, Hydrochloride (1:1)
Acetamide, 2-amino-N-(2,2,2-trifluoroethyl)-, hydrochloride (1:1)
2-Amino-N-(2,2,2-trifluoroethyl)acetamide hydrochloride
Identifiers:
SMILES:
Cl.NCC(O)=NCC(F)(F)F
InChI:
InChI=1S/C4H7F3N2O.ClH/c5-4(6,7)2-9-3(10)1-8;/h1-2,8H2,(H,9,10);1H
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 | 192.57 g/mol | CAS Common Chemistry |
| 192.56799999999998 g/mol | RDKit | |
| 192.027725216 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NCC(F)(F)F)CN | CAS Common Chemistry |
| InChI | InChI=1S/C4H7F3N2O.ClH/c5-4(6,7)2-9-3(10)1-8;/h1-2,8H2,(H,9,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=DBNFKWRZLGVLSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetamide, 2-amino-N-(2,2,2-trifluoroethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 0.8856999999999999 | RDKit |
| Molar Refractivity | 37.28820000000001 | RDKit |
