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6-(Trifluoromethyl)-1H-Indole-2-Carboxylic Acid
CAS: 327-20-8 | C10H6F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
327-20-8
Molecular Formula:
C10H6F3NO2
Molecular Mass:
229.16 g/mol
Names and Synonyms:
6-(Trifluoromethyl)-1H-Indole-2-Carboxylic Acid
1H-Indole-2-carboxylic acid, 6-(trifluoromethyl)-
Indole-2-carboxylic acid, 6-(trifluoromethyl)-
6-(Trifluoromethyl)-1H-indole-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc2ccc(C(F)(F)F)cc2[nH]1
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)
Key Properties
Melting Point
163-164 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 229.16 g/mol | CAS Common Chemistry |
| 229.15699999999995 g/mol | RDKit | |
| 229.035063092 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 |
| LogP | 2.8849 | RDKit |
| Molar Refractivity | 50.26000000000001 | RDKit |
