6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole

C₁₂H₁₃FN₂OCAS 84163-77-9220.25 g/mol

Open in Covalent MOL file

Aryl halide Secondary amine

Properties

Molecular formula: C₁₂H₁₃FN₂O
Molar mass: 220.25 g/mol
Exact mass: 220.1012 Da
Melting point: 302–306 °C
logP: 2.43Crippen estimate
Polar surface area: 38.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed95% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

84163-77-9

SMILES

Fc1ccc2c(C3CCNCC3)noc2c1

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

1,2-Benzisoxazole, 6-fluoro-3-(4-piperidinyl)-
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
3-(4-Piperidyl)-6-fluoro-1,2-benzisoxazole

Work with 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride84163-13-3Salt

Similar compounds

3-(4-Piperidinyl)-1,2-benzisoxazole hydrochloride84163-22-458 % similar 4-(4-Fluorophenyl)piperidine37656-48-745 % similar Risperidone106266-06-242 % similar Iloperidone133454-47-441 % similar Paliperidone144598-75-440 % similar N-(4-Fluorophenyl)-4-piperidinamine38043-08-240 % similar 4-(4-Fluoro-benzyl)-piperidine92822-02-136 % similar 2-Piperidin-4-yl-benzooxazole51784-03-336 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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