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

• ChemBase ID: 811283
• Molecular Formular: C13H18FNO
• Molecular Mass: 223.2865232
• Monoisotopic Mass: 223.13724242
• SMILES: C1CCNCC1Cc1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CC1CCCNC1)F
• InChI: InChI=1S/C13H18FNO/c1-16-13-5-4-12(14)8-11(13)7-10-3-2-6-15-9-10/h4-5,8,10,15H,2-3,6-7,9H2,1H3
• InChIKey: BDVOCFLZTUDGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955288-00-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.63945025
• LogD (pH = 7.4): -0.04233033
• Log P: 2.5858638
• Molar Refractivity: 62.6826 cm^3
• Polarizability: 24.266417 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%