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Molecule
2-Amino-3-Nitro-6-(4-Fluorobenzylamino)Pyridine
CAS: 33400-49-6 · C12H11FN4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33400-49-6
- Molecular Formula
- C12H11FN4O2
- Molecular Mass
- 262.24 g/mol
Identifiers
CAS Registry Number
33400-49-6
SMILES
Nc1[nH]c(=NCc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChI Key
ZVCIIRBNNSUNCH-UHFFFAOYSA-N
InChI
InChI=1S/C12H11FN4O2/c13-9-3-1-8(2-4-9)7-15-11-6-5-10(17(18)19)12(14)16-11/h1-6H,7H2,(H3,14,15,16)
Names and Synonyms
- 2-Amino-3-Nitro-6-(4-Fluorobenzylamino)Pyridine Systematic Name
- 2,6-Pyridinediamine, N6-[(4-fluorophenyl)methyl]-3-nitro- Synonym
- Pyridine, 2-amino-6-[(p-fluorobenzyl)amino]-3-nitro- Synonym
- N6-[(4-Fluorophenyl)methyl]-3-nitro-2,6-pyridinediamine Synonym
- 2-Amino-3-nitro-6-(4-fluorobenzylamino)pyridine Synonym
- 2-Amino-6-(4-fluorobenzylamino)-3-nitropyridine Synonym
- 2-Amino-3-nitro-6-(p-fluorobenzylamino)pyridine Synonym
- N2-(4-Fluorobenzyl)-5-nitropyridine-2,6-diamine Synonym
- 2,6-Pyridinediamine N6-[(4-fluorophenyl)methyl]-3-nitro- Synonym
- 2-N-[(4-Fluorophenyl)methyl]-5-nitropyridine-2,6-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.24 g/mol | CAS Common Chemistry |
| 262.244 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC(=NC1N)NCC2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11FN4O2/c13-9-3-1-8(2-4-9)7-15-11-6-5-10(17(18)19)12(14)16-11/h1-6H,7H2,(H3,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ZVCIIRBNNSUNCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-3-nitro-6-(4-fluorobenzylamino)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.31 Ų | RDKit |
| 88.68 Ų | chempirical lib | |
| LogP | 1.7450999999999999 | RDKit |
| 1.7451 | RDKit | |
| Molar Refractivity | 67.52650000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 262.086603812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 262.24 g/mol. Edit any field — others recompute live.
