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

• ChemBase ID: 811285
• Molecular Formular: C13H18FN
• Molecular Mass: 207.2871232
• Monoisotopic Mass: 207.1423278
• SMILES: C1CCNCC1Cc1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)CC1CCCNC1
• InChI: InChI=1S/C13H18FN/c1-10-7-13(14)5-4-12(10)8-11-3-2-6-15-9-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3
• InChIKey: OUTZXTYZSUFMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955315-13-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.028790398
• LogD (pH = 7.4): 0.5677595
• Log P: 3.2569563
• Molar Refractivity: 61.2606 cm^3
• Polarizability: 23.51087 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%