3-[(5-fluoro-2-methylphenyl)methyl]piperidine

• ChemBase ID: 811286
• Molecular Formular: C13H18FN
• Molecular Mass: 207.2871232
• Monoisotopic Mass: 207.1423278
• SMILES: C1CCNCC1Cc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CC1CCCNC1)C
• InChI: InChI=1S/C13H18FN/c1-10-4-5-13(14)8-12(10)7-11-3-2-6-15-9-11/h4-5,8,11,15H,2-3,6-7,9H2,1H3
• InChIKey: SFQUIEKIMLZFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-fluoro-2-methylphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[(5-fluoro-2-methylphenyl)methyl]piperidine
• Synonyms: 3-(5-FLUORO-2-METHYL-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 955288-12-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.029749207
• LogD (pH = 7.4): 0.5891968
• Log P: 3.2569563
• Molar Refractivity: 61.2606 cm^3
• Polarizability: 23.51088 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%