2-[(3-fluorophenyl)methyl]piperidine

• ChemBase ID: 804666
• Molecular Formular: C12H16FN
• Molecular Mass: 193.2605432
• Monoisotopic Mass: 193.12667774
• SMILES: C1CCNC(C1)Cc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)CC1CCCCN1
• InChI: InChI=1S/C12H16FN/c13-11-5-3-4-10(8-11)9-12-6-1-2-7-14-12/h3-5,8,12,14H,1-2,6-7,9H2
• InChIKey: IJYLFSLDAUJVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methyl]piperidine
• IUPAC Traditional name: 2-[(3-fluorophenyl)methyl]piperidine
• Synonyms: 2-(3-FLUORO-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 955288-46-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.34873793
• LogD (pH = 7.4): 0.309804
• Log P: 2.873091
• Molar Refractivity: 56.0896 cm^3
• Polarizability: 21.745277 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%