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Molecule
2-Butenoic Acid, 4,4,4-Trifluoro-3-(Methylamino)-, Ethyl Ester
CAS: 121303-76-2 · C7H10F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121303-76-2
- Molecular Formula
- C7H10F3NO2
- Molecular Mass
- 197.16 g/mol
Identifiers
CAS Registry Number
121303-76-2
SMILES
CCOC(=O)C=C(NC)C(F)(F)F
InChI Key
NDCZMOSQVJGZCK-UHFFFAOYSA-N
InChI
InChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h4,11H,3H2,1-2H3
Names and Synonyms
- 2-Butenoic Acid, 4,4,4-Trifluoro-3-(Methylamino)-, Ethyl Ester Synonym
- 2-Butenoic acid, 4,4,4-trifluoro-3-(methylamino)-, ethyl ester Synonym
- Ethyl 3-(methylamino)-4,4,4-trifluoro-2-butenoate Synonym
- Ethyl 4,4,4-trifluoro-3-(methylamino)crotonate Synonym
- Ethyl 3-methylamino-4,4,4-trifluorocrotonate Synonym
- 3-(Methylamino)-4,4,4-trifluorobut-2-enoic acid ethyl ester Synonym
- Ethyl 4,4,4-trifluoro-3-(methylamino)but-2-enoate Synonym
- 3-Methylamino-4,4,4-trifluorocrotonic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.16 g/mol | CAS Common Chemistry |
| 197.15599999999995 g/mol | RDKit | |
| 197.156 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=C(NC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h4,11H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDCZMOSQVJGZCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butenoic acid, 4,4,4-trifluoro-3-(methylamino)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 1.2151 | RDKit |
| Molar Refractivity | 39.83070000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 197.06636322 g/mol | RDKit |
| Boiling Point | 95-98 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 197.16 g/mol. Edit any field — others recompute live.
