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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
Names and Synonyms:
6-Fluoro-3-(4-Piperidinyl)-1,2-Benzisoxazole
1,2-Benzisoxazole, 6-fluoro-3-(4-piperidinyl)-
6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole
R 56109
4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine
6-Fluoro-3-(4-piperidinyl)benzisoxazole
6-Fluoro-3-(piperidin-4-yl)benzo[d]isoxazole
3-(4-Piperidinyl)-6-fluorobenzo[d]isoxazole
4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidine
6-Fluoro-3-(piperidin-4-yl)benz[d]isoxazole
Identifiers:
SMILES:
Fc1ccc2c(C3CCNCC3)noc2c1
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
Key Properties
Melting Point
302-306 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.25 g/mol | CAS Common Chemistry |
| 220.24699999999999 g/mol | RDKit | |
| 220.101191256 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 58.81170000000002 | RDKit |
