Back to Search
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
Names and Synonyms:
1,3-Diethyl 2-[[[2-(Trifluoromethoxy)Phenyl]Amino]Methylene]Propanedioate
Propanedioic acid, 2-[[[2-(trifluoromethoxy)phenyl]amino]methylene]-, 1,3-diethyl ester
Propanedioic acid, [[[2-(trifluoromethoxy)phenyl]amino]methylene]-, diethyl ester
1,3-Diethyl 2-[[[2-(trifluoromethoxy)phenyl]amino]methylene]propanedioate
Identifiers:
SMILES:
CCOC(=O)C(=CNc1ccccc1OC(F)(F)F)C(=O)OCC
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
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 | 347.29 g/mol | CAS Common Chemistry |
| 347.2890000000001 g/mol | RDKit | |
| 347.09805727199995 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 |
| Molar Refractivity | 78.09670000000003 | RDKit |
