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Ethyl 3-Amino-4,4,4-Trifluoro-2-Butenoate
CAS: 372-29-2 | C6H8F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
372-29-2
Molecular Formula:
C6H8F3NO2
Molecular Mass:
183.13 g/mol
Names and Synonyms:
Ethyl 3-Amino-4,4,4-Trifluoro-2-Butenoate
2-Butenoic acid, 3-amino-4,4,4-trifluoro-, ethyl ester
Crotonic acid, 3-amino-4,4,4-trifluoro-, ethyl ester
Ethyl 3-amino-4,4,4-trifluoro-2-butenoate
Ethyl 3-amino-4,4,4-trifluorocrotonate
3-Amino-4,4,4-trifluorocrotonic acid ethyl ester
3-Amino-4,4,4-trifluoro-2-butenoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C=C(N)C(F)(F)F
InChI:
InChI=1S/C6H8F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h3H,2,10H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.13 g/mol | CAS Common Chemistry |
| 183.12899999999996 g/mol | RDKit | |
| 183.050713156 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=C(N)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H8F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h3H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NXVKRKUGIINGHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-amino-4,4,4-trifluoro-2-butenoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.9543999999999999 | RDKit |
| Molar Refractivity | 34.95839999999999 | RDKit |
