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Molecule
6-Fluoro-3-Pyridinamine
CAS: 1827-27-6 · C5H5FN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1827-27-6
- Molecular Formula
- C5H5FN2
- Molecular Mass
- 112.11 g/mol
Identifiers
CAS Registry Number
1827-27-6
SMILES
Nc1ccc(F)nc1
InChI Key
YTHMOBMZVVFNBE-UHFFFAOYSA-N
InChI
InChI=1S/C5H5FN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2
Names and Synonyms
- 6-Fluoro-3-Pyridinamine Synonym
- 3-Pyridinamine, 6-fluoro- Synonym
- Pyridine, 5-amino-2-fluoro- Synonym
- 6-Fluoro-3-pyridinamine Synonym
- 5-Amino-2-fluoropyridine Synonym
- 3-Amino-6-fluoropyridine Synonym
- 6-Fluoropyridin-3-ylamine Synonym
- 2-Fluoro-5-aminopyridine Synonym
- 6-Fluoropyridin-3-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.11 g/mol | CAS Common Chemistry |
| 112.10700000000001 g/mol | RDKit | |
| 112.107 g/mol | RDKit | |
| Canonical SMILES | FC1=NC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5FN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YTHMOBMZVVFNBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Fluoro-3-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 0.8029000000000001 | RDKit |
| 0.8029 | RDKit | |
| Molar Refractivity | 28.607400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 112.04367638 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
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MW = 112.11 g/mol. Edit any field — others recompute live.
