3-[(3-fluorophenyl)methyl]piperidine

• ChemBase ID: 50206
• Molecular Formular: C12H16FN
• Molecular Mass: 193.2605432
• Monoisotopic Mass: 193.12667774
• SMILES: N1CC(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CC1CCCNC1
• InChI: InChI=1S/C12H16FN/c13-12-5-1-3-10(8-12)7-11-4-2-6-14-9-11/h1,3,5,8,11,14H,2,4,6-7,9H2
• InChIKey: NNRHYTAYBNCEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 795261-46-0
• MDL Number: MFCD05863602
• PubChem SID: 162054969
• PubChem CID: 17039522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.48345995
• LogD (pH = 7.4): 0.080386184
• Log P: 2.743535
• Molar Refractivity: 56.2194 cm^3
• Polarizability: 21.746037 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%