2-[(3-fluoro-4-methylphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 806778
• Molecular Formular: C13H19ClFN
• Molecular Mass: 243.7480632
• Monoisotopic Mass: 243.11900551
• SMILES: Cl.C1CCNC(C1)Cc1cc(c(cc1)C)F
• Canonical SMILES: Cc1ccc(cc1F)CC1CCCCN1.Cl
• InChI: InChI=1S/C13H18FN.ClH/c1-10-5-6-11(9-13(10)14)8-12-4-2-3-7-15-12;/h5-6,9,12,15H,2-4,7-8H2,1H3;1H
• InChIKey: DQAKNVIJOOTVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluoro-4-methylphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[(3-fluoro-4-methylphenyl)methyl]piperidine hydrochloride
• Synonyms: 2-(3-FLUORO-4-METHYL-BENZYL)-PIPERIDINE HYDROCHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16348527
• LogD (pH = 7.4): 0.8019352
• Log P: 3.3865123
• Molar Refractivity: 61.1308 cm^3
• Polarizability: 23.511597 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%