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

• ChemBase ID: 804664
• Molecular Formular: C13H18FNO
• Molecular Mass: 223.2865232
• Monoisotopic Mass: 223.13724242
• SMILES: C1CCNC(C1)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CC1CCCCN1
• InChI: InChI=1S/C13H18FNO/c1-16-13-6-5-10(9-12(13)14)8-11-4-2-3-7-15-11/h5-6,9,11,15H,2-4,7-8H2,1H3
• InChIKey: GFIVQSQCXIRIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955288-40-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5062428
• LogD (pH = 7.4): 0.15501289
• Log P: 2.7154198
• Molar Refractivity: 62.5528 cm^3
• Polarizability: 24.264643 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%