3-[(4-fluorophenyl)methyl]piperidine

• ChemBase ID: 811278
• Molecular Formular: C12H16FN
• Molecular Mass: 193.2605432
• Monoisotopic Mass: 193.12667774
• SMILES: C1CCNCC1Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C12H16FN/c13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11/h3-6,11,14H,1-2,7-9H2
• InChIKey: WATWKPHWUDHKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 382637-47-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.48437396
• LogD (pH = 7.4): 0.060185324
• Log P: 2.743535
• Molar Refractivity: 56.2194 cm^3
• Polarizability: 21.745651 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%