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Ethyl 5-(Trifluoromethoxy)-1H-Indole-2-Carboxylate
CAS: 175203-82-4 | C12H10F3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175203-82-4
Molecular Formula:
C12H10F3NO3
Molecular Mass:
273.21 g/mol
Names and Synonyms:
Ethyl 5-(Trifluoromethoxy)-1H-Indole-2-Carboxylate
1H-Indole-2-carboxylic acid, 5-(trifluoromethoxy)-, ethyl ester
Ethyl 5-(trifluoromethoxy)-1H-indole-2-carboxylate
5-(Trifluoromethoxy)indole-2-carboxylic acid ethyl ester
Ethyl 5-trifluoromethyloxy-1H-indole-2-carboxylate
Ethyl 5-trifluoromethoxy-1H-indole-2-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChI:
InChI=1S/C12H10F3NO3/c1-2-18-11(17)10-6-7-5-8(19-12(13,14)15)3-4-9(7)16-10/h3-6,16H,2H2,1H3
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 | 273.21 g/mol | CAS Common Chemistry |
| 273.2099999999999 g/mol | RDKit | |
| 273.06127784 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=2C=C(OC(F)(F)F)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10F3NO3/c1-2-18-11(17)10-6-7-5-8(19-12(13,14)15)3-4-9(7)16-10/h3-6,16H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LLGKTDNPBIFJKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 5-(trifluoromethoxy)-1H-indole-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.32 Ų | RDKit |
| LogP | 3.2432000000000016 | RDKit |
| Molar Refractivity | 60.93820000000001 | RDKit |
