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Molecule
6-(Trifluoromethyl)-1H-Indole-2-Carboxylic Acid
CAS: 327-20-8 · C10H6F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 327-20-8
- Molecular Formula
- C10H6F3NO2
- Molecular Mass
- 229.16 g/mol
Identifiers
CAS Registry Number
327-20-8
SMILES
O=C(O)c1cc2ccc(C(F)(F)F)cc2[nH]1
InChI Key
CDWGDLKZKCYUFO-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F3NO2/c11-10(12,13)6-2-1-5-3-8(9(15)16)14-7(5)4-6/h1-4,14H,(H,15,16)
Names and Synonyms
- 6-(Trifluoromethyl)-1H-Indole-2-Carboxylic Acid Systematic Name
- 1H-Indole-2-carboxylic acid, 6-(trifluoromethyl)- Synonym
- Indole-2-carboxylic acid, 6-(trifluoromethyl)- Synonym
- 6-(Trifluoromethyl)-1H-indole-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.16 g/mol | CAS Common Chemistry |
| 229.15699999999995 g/mol | RDKit | |
| 229.157 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=CC(=CC2N1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F3NO2/c11-10(12,13)6-2-1-5-3-8(9(15)16)14-7(5)4-6/h1-4,14H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=CDWGDLKZKCYUFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C | CAS Common Chemistry |
| Name | 6-(Trifluoromethyl)-1H-indole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| 53.09 Ų | RDKit | |
| 49.33 Ų | chempirical lib | |
| LogP | 2.8849 | RDKit |
| Molar Refractivity | 50.26000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 229.035063092 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 = 229.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6F3NO2.
