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

C₁₂H₁₄ClFN₂OCAS 84163-13-3256.71 g/mol

Open in Covalent MOL file

Aryl halide Secondary amine

Properties

Molecular formula: C₁₂H₁₄ClFN₂O
Molar mass: 256.71 g/mol
Exact mass: 256.0779 Da
Melting point: 293–295 °C
logP: 2.86Crippen estimate
Polar surface area: 38.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed27.3% of notifiers
H315 Causes skin irritation63.6% of notifiers
H319 Causes serious eye irritation72.7% of notifiers
H335 May cause respiratory irritation45.5% of notifiers
H411 Toxic to aquatic life with long lasting effects27.3% of notifiers

Aggregated from 22 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

84163-13-3

SMILES

Cl.Fc1ccc2c(C3CCNCC3)noc2c1

InChIKey

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

Weigh it out

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

Names and synonyms

8 names

1,2-Benzisoxazole, 6-fluoro-3-(4-piperidinyl)-, hydrochloride (1:1)
1,2-Benzisoxazole, 6-fluoro-3-(4-piperidinyl)-, monohydrochloride
4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine hydrochloride
6-Fluoro-3-(4-piperidinyl)benzisoxazole hydrochloride
6-Fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
6-Fluoro-3-(piperidinyl-4-yl)-benzisoxazole hydrochloride
6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole monohydrochloride
R-56109 Hydrochloride

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

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-benzisoxazole84163-77-9Free base

Similar compounds

3-(4-Piperidinyl)-1,2-benzisoxazole hydrochloride84163-22-465 % similar 4-(4-Fluorophenyl)piperidine37656-48-742 % similar Iloperidone133454-47-442 % similar Risperidone106266-06-240 % similar (2,4-Difluorophenyl)(piperidin-4-yl)methanone hydrochloride106266-04-039 % similar Paliperidone144598-75-438 % similar p-Fluorophenyl 4-piperidyl ketone hydrochloride25519-78-237 % similar N-(4-Fluorophenyl)-4-piperidinamine38043-08-237 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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