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Molecule
6-Fluoro-3-(4-Piperidinyl)-1,2-Benzisoxazole Hydrochloride
CAS: 84163-13-3 · C12H14ClFN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84163-13-3
- Molecular Formula
- C12H14ClFN2O
- Molecular Mass
- 256.71 g/mol
Identifiers
CAS Registry Number
84163-13-3
SMILES
Cl.Fc1ccc2c(C3CCNCC3)noc2c1
InChI Key
CWPSRUREOSBKBQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H13FN2O.ClH/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;1H
Names and Synonyms
- 6-Fluoro-3-(4-Piperidinyl)-1,2-Benzisoxazole Hydrochloride Systematic Name
- 1,2-Benzisoxazole, 6-fluoro-3-(4-piperidinyl)-, hydrochloride (1:1) Synonym
- 1,2-Benzisoxazole, 6-fluoro-3-(4-piperidinyl)-, monohydrochloride Synonym
- 4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine hydrochloride Synonym
- 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride Synonym
- 6-Fluoro-3-(4-piperidinyl)benzisoxazole hydrochloride Synonym
- 6-Fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride Synonym
- 6-Fluoro-3-(piperidinyl-4-yl)-benzisoxazole hydrochloride Synonym
- 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.71 g/mol | CAS Common Chemistry |
| 256.7079999999999 g/mol | RDKit | |
| 256.708 g/mol | RDKit | |
| 257.713 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC=1C=CC2=C(ON=C2C3CCNCC3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13FN2O.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CWPSRUREOSBKBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 293-295 °C | CAS Common Chemistry |
| Name | 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.8557000000000006 | RDKit |
| 2.8557 | RDKit | |
| 3.09 | chempirical lib | |
| Molar Refractivity | 66.05970000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| Exact Mass | 256.077868968 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 = 256.71 g/mol. Edit any field — others recompute live.
