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

• ChemBase ID: 812479
• Molecular Formular: C13H18FNO
• Molecular Mass: 223.2865232
• Monoisotopic Mass: 223.13724242
• SMILES: C1(CCNCC1)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CC1CCNCC1
• InChI: InChI=1S/C13H18FNO/c1-16-13-3-2-11(9-12(13)14)8-10-4-6-15-7-5-10/h2-3,9-10,15H,4-8H2,1H3
• InChIKey: QHZWAOAIMYXAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 584555-74-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7236562
• LogD (pH = 7.4): -0.2667463
• Log P: 2.50791
• Molar Refractivity: 62.7596 cm^3
• Polarizability: 24.265432 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%