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

• ChemBase ID: 811284
• Molecular Formular: C13H18FNO
• Molecular Mass: 223.2865232
• Monoisotopic Mass: 223.13724242
• SMILES: C1CCNCC1Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CC1CCCNC1
• InChI: InChI=1S/C13H18FNO/c1-16-13-5-4-10(8-12(13)14)7-11-3-2-6-15-9-11/h4-5,8,11,15H,2-3,6-7,9H2,1H3
• InChIKey: OZJFCFCDBARAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955315-10-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6417357
• LogD (pH = 7.4): -0.09054328
• Log P: 2.5858638
• Molar Refractivity: 62.6826 cm^3
• Polarizability: 24.26537 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%