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Molecule
4-Fluoro-1H-Pyrrolo[2,3-B]Pyridine
CAS: 640735-23-5 · C7H5FN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 640735-23-5
- Molecular Formula
- C7H5FN2
- Molecular Mass
- 136.13 g/mol
Identifiers
CAS Registry Number
640735-23-5
SMILES
Fc1cc[nH]c2nccc1-2
InChI Key
YZTWCWYRUCKWDR-UHFFFAOYSA-N
InChI
InChI=1S/C7H5FN2/c8-6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)
Names and Synonyms
- 4-Fluoro-1H-Pyrrolo[2,3-B]Pyridine Systematic Name
- 1H-Pyrrolo[2,3-b]pyridine, 4-fluoro- Synonym
- 4-Fluoro-1H-pyrrolo[2,3-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.13 g/mol | CAS Common Chemistry |
| 136.129 g/mol | RDKit | |
| 137.137 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=NC=2NC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FN2/c8-6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YZTWCWYRUCKWDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-1H-pyrrolo[2,3-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 1.6535999999999997 | RDKit |
| 1.6536 | RDKit | |
| Molar Refractivity | 35.1677 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.04367638 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 136.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5FN2.
