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1,3-Dihydro-7-(Trifluoromethyl)-2H-Indol-2-One
CAS: 56341-40-3 | C9H6F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56341-40-3
Molecular Formula:
C9H6F3NO
Molecular Mass:
201.15 g/mol
Names and Synonyms:
1,3-Dihydro-7-(Trifluoromethyl)-2H-Indol-2-One
2H-Indol-2-one, 1,3-dihydro-7-(trifluoromethyl)-
1,3-Dihydro-7-(trifluoromethyl)-2H-indol-2-one
2-Oxo-7-(trifluoromethyl)indoline
7-(Trifluoromethyl)oxindole
7-(Trifluoromethyl)indolin-2-one
Identifiers:
SMILES:
OC1=Nc2c(cccc2C(F)(F)F)C1
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)
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 | 201.15 g/mol | CAS Common Chemistry |
| 201.14699999999993 g/mol | RDKit | |
| 201.040148472 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 |
| Molar Refractivity | 44.87180000000001 | RDKit |
