3-[(3-fluorophenyl)methyl]piperidine hydrochloride

• ChemBase ID: 806745
• Molecular Formular: C12H17ClFN
• Molecular Mass: 229.7214832
• Monoisotopic Mass: 229.10335545
• SMILES: Cl.C1CCNCC1Cc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)CC1CCCNC1.Cl
• InChI: InChI=1S/C12H16FN.ClH/c13-12-5-1-3-10(8-12)7-11-4-2-6-14-9-11;/h1,3,5,8,11,14H,2,4,6-7,9H2;1H
• InChIKey: BKZUAEOSTNZAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(3-fluorophenyl)methyl]piperidine hydrochloride
• Synonyms: 3-(3-FLUORO-BENZYL)-PIPERIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 745817-34-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.48345995
• LogD (pH = 7.4): 0.080386184
• Log P: 2.743535
• Molar Refractivity: 56.2194 cm^3
• Polarizability: 21.746037 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%