Back to Search
Molecule
5,6-Difluoro-1H-Indole
CAS: 169674-01-5 · C8H5F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 169674-01-5
- Molecular Formula
- C8H5F2N
- Molecular Mass
- 153.13 g/mol
Identifiers
CAS Registry Number
169674-01-5
SMILES
Fc1cc2cc[nH]c2cc1F
InChI Key
YCVSNMPGFSFANR-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F2N/c9-6-3-5-1-2-11-8(5)4-7(6)10/h1-4,11H
Names and Synonyms
- 5,6-Difluoro-1H-Indole Systematic Name
- 1H-Indole, 5,6-difluoro- Synonym
- 5,6-Difluoro-1H-indole Synonym
- 5,6-Difluoroindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.13 g/mol | CAS Common Chemistry |
| 153.13099999999997 g/mol | RDKit | |
| 153.131 g/mol | RDKit | |
| 154.139 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=2C=CNC2C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F2N/c9-6-3-5-1-2-11-8(5)4-7(6)10/h1-4,11H | CAS Common Chemistry |
| InChI Key | InChIKey=YCVSNMPGFSFANR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,6-Difluoro-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 2.4461000000000004 | RDKit |
| 2.4461 | RDKit | |
| Molar Refractivity | 38.21470000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.0390056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 153.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F2N.
