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Molecule
1,3-Dihydro-7-(Trifluoromethyl)-2H-Indol-2-One
CAS: 56341-40-3 · C9H6F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56341-40-3
- Molecular Formula
- C9H6F3NO
- Molecular Mass
- 201.15 g/mol
Identifiers
CAS Registry Number
56341-40-3
SMILES
OC1=Nc2c(cccc2C(F)(F)F)C1
InChI Key
ODADMQRQVQRBAC-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3NO/c10-9(11,12)6-3-1-2-5-4-7(14)13-8(5)6/h1-3H,4H2,(H,13,14)
Names and Synonyms
- 1,3-Dihydro-7-(Trifluoromethyl)-2H-Indol-2-One Synonym
- 2H-Indol-2-one, 1,3-dihydro-7-(trifluoromethyl)- Synonym
- 1,3-Dihydro-7-(trifluoromethyl)-2H-indol-2-one Synonym
- 2-Oxo-7-(trifluoromethyl)indoline Synonym
- 7-(Trifluoromethyl)oxindole Synonym
- 7-(Trifluoromethyl)indolin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.15 g/mol | CAS Common Chemistry |
| 201.14699999999993 g/mol | RDKit | |
| 201.147 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C(=CC=CC2C(F)(F)F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F3NO/c10-9(11,12)6-3-1-2-5-4-7(14)13-8(5)6/h1-3H,4H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ODADMQRQVQRBAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dihydro-7-(trifluoromethyl)-2H-indol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.849500000000001 | RDKit |
| 2.8495 | RDKit | |
| Molar Refractivity | 44.87180000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 201.040148472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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 = 201.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6F3NO.
