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

• ChemBase ID: 811292
• Molecular Formular: C13H18FN
• Molecular Mass: 207.2871232
• Monoisotopic Mass: 207.1423278
• SMILES: C1CCNCC1Cc1cc(c(cc1)C)F
• Canonical SMILES: Cc1ccc(cc1F)CC1CCCNC1
• InChI: InChI=1S/C13H18FN/c1-10-4-5-11(8-13(10)14)7-12-3-2-6-15-9-12/h4-5,8,12,15H,2-3,6-7,9H2,1H3
• InChIKey: SLWUPZOJGRKMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955288-06-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.029420422
• LogD (pH = 7.4): 0.58195955
• Log P: 3.2569563
• Molar Refractivity: 61.2606 cm^3
• Polarizability: 23.512337 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%