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Molecule
Ethyl 5-(Trifluoromethoxy)-1H-Indole-2-Carboxylate
CAS: 175203-82-4 · C12H10F3NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175203-82-4
- Molecular Formula
- C12H10F3NO3
- Molecular Mass
- 273.21 g/mol
Identifiers
CAS Registry Number
175203-82-4
SMILES
CCOC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChI Key
LLGKTDNPBIFJKJ-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 5-(Trifluoromethoxy)-1H-Indole-2-Carboxylate Common Name
- 1H-Indole-2-carboxylic acid, 5-(trifluoromethoxy)-, ethyl ester Synonym
- Ethyl 5-(trifluoromethoxy)-1H-indole-2-carboxylate Synonym
- 5-(Trifluoromethoxy)indole-2-carboxylic acid ethyl ester Synonym
- Ethyl 5-trifluoromethyloxy-1H-indole-2-carboxylate Synonym
- Ethyl 5-trifluoromethoxy-1H-indole-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.21 g/mol | CAS Common Chemistry |
| 273.2099999999999 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 |
| 47.56 Ų | chempirical lib | |
| LogP | 3.2432000000000016 | RDKit |
| 3.2432 | RDKit | |
| Molar Refractivity | 60.93820000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 273.06127784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
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MW = 273.21 g/mol. Edit any field — others recompute live.
