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Molecule
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
Identifiers
CAS Registry Number
372-29-2
SMILES
CCOC(=O)C=C(N)C(F)(F)F
InChI Key
NXVKRKUGIINGHD-UHFFFAOYSA-N
InChI
InChI=1S/C6H8F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h3H,2,10H2,1H3
Names and Synonyms
- Ethyl 3-Amino-4,4,4-Trifluoro-2-Butenoate Synonym
- 2-Butenoic acid, 3-amino-4,4,4-trifluoro-, ethyl ester Synonym
- Crotonic acid, 3-amino-4,4,4-trifluoro-, ethyl ester Synonym
- Ethyl 3-amino-4,4,4-trifluoro-2-butenoate Synonym
- Ethyl 3-amino-4,4,4-trifluorocrotonate Synonym
- 3-Amino-4,4,4-trifluorocrotonic acid ethyl ester Synonym
- 3-Amino-4,4,4-trifluoro-2-butenoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.13 g/mol | CAS Common Chemistry |
| 183.12899999999996 g/mol | RDKit | |
| 183.129 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 |
| 0.9544 | RDKit | |
| Molar Refractivity | 34.95839999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 183.050713156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 183.13 g/mol. Edit any field — others recompute live.
