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

• ChemBase ID: 812481
• Molecular Formular: C13H18FN
• Molecular Mass: 207.2871232
• Monoisotopic Mass: 207.1423278
• SMILES: C1(CCNCC1)Cc1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)CC1CCNCC1
• InChI: InChI=1S/C13H18FN/c1-10-8-13(14)3-2-12(10)9-11-4-6-15-7-5-11/h2-3,8,11,15H,4-7,9H2,1H3
• InChIKey: SQUYQGJDAZQSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955287-76-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.052563544
• LogD (pH = 7.4): 0.4043464
• Log P: 3.1790028
• Molar Refractivity: 61.3376 cm^3
• Polarizability: 23.510933 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%