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Molecule
6-Fluoro-3-(4-Piperidinyl)-1,2-Benzisoxazole
CAS: 84163-77-9 · C12H13FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84163-77-9
- Molecular Formula
- C12H13FN2O
- Molecular Mass
- 220.25 g/mol
Identifiers
CAS Registry Number
84163-77-9
SMILES
Fc1ccc2c(C3CCNCC3)noc2c1
InChI Key
MRMGJMGHPJZSAE-UHFFFAOYSA-N
InChI
InChI=1S/C12H13FN2O/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2
Names and Synonyms
- 6-Fluoro-3-(4-Piperidinyl)-1,2-Benzisoxazole Systematic Name
- 1,2-Benzisoxazole, 6-fluoro-3-(4-piperidinyl)- Synonym
- 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole Synonym
- R 56109 Synonym
- 4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine Synonym
- 6-Fluoro-3-(4-piperidinyl)benzisoxazole Synonym
- 6-Fluoro-3-(piperidin-4-yl)benzo[d]isoxazole Synonym
- 3-(4-Piperidinyl)-6-fluorobenzo[d]isoxazole Synonym
- 4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidine Synonym
- 6-Fluoro-3-(piperidin-4-yl)benz[d]isoxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.25 g/mol | CAS Common Chemistry |
| 220.24699999999999 g/mol | RDKit | |
| 220.247 g/mol | RDKit | |
| 221.255 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC2=C(ON=C2C3CCNCC3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13FN2O/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MRMGJMGHPJZSAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 302-306 °C | CAS Common Chemistry |
| Name | 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.06 Ų | RDKit |
| LogP | 2.4339000000000004 | RDKit |
| 2.4339 | RDKit | |
| 2.28 | chempirical lib | |
| Molar Refractivity | 58.81170000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| Exact Mass | 220.101191256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 220.25 g/mol. Edit any field — others recompute live.
