3-(3-fluorophenoxymethyl)piperidine

• ChemBase ID: 20683
• Molecular Formular: C12H16FNO
• Molecular Mass: 209.2599432
• Monoisotopic Mass: 209.12159236
• SMILES: N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCNC1
• InChI: InChI=1S/C12H16FNO/c13-11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1,4-5,7,10,14H,2-3,6,8-9H2
• InChIKey: DFSSBGQXURBSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenoxymethyl)piperidine
• IUPAC Traditional name: 3-(3-fluorophenoxymethyl)piperidine
• Synonyms: 3-[(3-Fluorophenoxy)methyl]piperidine

Database IDs

• CAS Number: 405090-68-8
• MDL Number: MFCD06247687
• PubChem SID: 160983990
• PubChem CID: 24693918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1176951
• LogD (pH = 7.4): -0.46010783
• Log P: 2.1041923
• Molar Refractivity: 57.6132 cm^3
• Polarizability: 22.503595 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false