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Molecule
1,3-Diethyl 2-[[[2-(Trifluoromethoxy)Phenyl]Amino]Methylene]Propanedioate
CAS: 49713-41-9 · C15H16F3NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 49713-41-9
- Molecular Formula
- C15H16F3NO5
- Molecular Mass
- 347.29 g/mol
Identifiers
CAS Registry Number
49713-41-9
SMILES
CCOC(=O)C(=CNc1ccccc1OC(F)(F)F)C(=O)OCC
InChI Key
FRVSBCHUUIMIOZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H16F3NO5/c1-3-22-13(20)10(14(21)23-4-2)9-19-11-7-5-6-8-12(11)24-15(16,17)18/h5-9,19H,3-4H2,1-2H3
Names and Synonyms
- 1,3-Diethyl 2-[[[2-(Trifluoromethoxy)Phenyl]Amino]Methylene]Propanedioate Systematic Name
- Propanedioic acid, 2-[[[2-(trifluoromethoxy)phenyl]amino]methylene]-, 1,3-diethyl ester Synonym
- Propanedioic acid, [[[2-(trifluoromethoxy)phenyl]amino]methylene]-, diethyl ester Synonym
- 1,3-Diethyl 2-[[[2-(trifluoromethoxy)phenyl]amino]methylene]propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.29 g/mol | CAS Common Chemistry |
| 347.2890000000001 g/mol | RDKit | |
| 347.289 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(=CNC=1C=CC=CC1OC(F)(F)F)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H16F3NO5/c1-3-22-13(20)10(14(21)23-4-2)9-19-11-7-5-6-8-12(11)24-15(16,17)18/h5-9,19H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FRVSBCHUUIMIOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-[[[2-(trifluoromethoxy)phenyl]amino]methylene]propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.86 Ų | RDKit |
| LogP | 3.007200000000001 | RDKit |
| 3.0072 | RDKit | |
| 2.88 | chempirical lib | |
| Molar Refractivity | 78.09670000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 347.09805727199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 347.29 g/mol. Edit any field — others recompute live.
