3-(4-fluoro-2-methylphenoxy)piperidine

• ChemBase ID: 20919
• Molecular Formular: C12H16FNO
• Molecular Mass: 209.2599432
• Monoisotopic Mass: 209.12159236
• SMILES: c1(c(cc(cc1)F)C)OC1CNCCC1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1CCCNC1
• InChI: InChI=1S/C12H16FNO/c1-9-7-10(13)4-5-12(9)15-11-3-2-6-14-8-11/h4-5,7,11,14H,2-3,6,8H2,1H3
• InChIKey: ISAZERLJHRRHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluoro-2-methylphenoxy)piperidine
• IUPAC Traditional name: 3-(4-fluoro-2-methylphenoxy)piperidine
• Synonyms: 3-(4-Fluoro-2-methylphenoxy)piperidine

Database IDs

• MDL Number: MFCD08687863
• PubChem SID: 160984226
• PubChem CID: 24902319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5977069
• LogD (pH = 7.4): 0.5096027
• Log P: 2.572859
• Molar Refractivity: 57.7144 cm^3
• Polarizability: 22.428337 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false