4-(2-fluorophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 15308
• Molecular Formular: C12H17ClFNO
• Molecular Mass: 245.7208832
• Monoisotopic Mass: 245.09827007
• SMILES: N1CCC(COc2c(F)cccc2)CC1.Cl
• Canonical SMILES: Fc1ccccc1OCC1CCNCC1.Cl
• InChI: InChI=1S/C12H16FNO.ClH/c13-11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10;/h1-4,10,14H,5-9H2;1H
• InChIKey: XTNJIZGDNRHHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-fluorophenoxymethyl)piperidine hydrochloride
• Synonyms: 4-[(2-Fluorophenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD08445758
• PubChem SID: 160978615
• PubChem CID: 17178050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1687855
• LogD (pH = 7.4): -0.70801467
• Log P: 2.0626354
• Molar Refractivity: 57.712 cm^3
• Polarizability: 22.50394 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