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Molecule
Acetamide, 2-Amino-N-(2,2,2-Trifluoroethyl)-, Hydrochloride (1:1)
CAS: 1171331-39-7 · C4H8ClF3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1171331-39-7
- Molecular Formula
- C4H8ClF3N2O
- Molecular Mass
- 192.57 g/mol
Identifiers
CAS Registry Number
1171331-39-7
SMILES
Cl.NCC(O)=NCC(F)(F)F
InChI Key
DBNFKWRZLGVLSH-UHFFFAOYSA-N
InChI
InChI=1S/C4H7F3N2O.ClH/c5-4(6,7)2-9-3(10)1-8;/h1-2,8H2,(H,9,10);1H
Names and Synonyms
- Acetamide, 2-Amino-N-(2,2,2-Trifluoroethyl)-, Hydrochloride (1:1) Systematic Name
- Acetamide, 2-amino-N-(2,2,2-trifluoroethyl)-, hydrochloride (1:1) Synonym
- 2-Amino-N-(2,2,2-trifluoroethyl)acetamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.57 g/mol | CAS Common Chemistry |
| 192.56799999999998 g/mol | RDKit | |
| 192.568 g/mol | RDKit | |
| 192.565 g/mol | chempirical lib | |
| 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 |
| 0.8857 | RDKit | |
| Molar Refractivity | 37.28820000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 192.027725216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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60
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 192.57 g/mol. Edit any field — others recompute live.
