3-(2-fluorophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 15307
• Molecular Formular: C12H17ClFNO
• Molecular Mass: 245.7208832
• Monoisotopic Mass: 245.09827007
• SMILES: N1CC(COc2c(F)cccc2)CCC1.Cl
• Canonical SMILES: Fc1ccccc1OCC1CCCNC1.Cl
• InChI: InChI=1S/C12H16FNO.ClH/c13-11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10;/h1-2,5-6,10,14H,3-4,7-9H2;1H
• InChIKey: BKXBZNRNWKQKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-fluorophenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(2-Fluorophenoxy)methyl]piperidine hydrochloride

Database IDs

• CAS Number: 614731-30-5
• MDL Number: MFCD08445757
• PubChem SID: 160978614
• PubChem CID: 22248129

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.117695
• LogD (pH = 7.4): -0.46010727
• Log P: 2.1041923
• Molar Refractivity: 57.6132 cm^3
• Polarizability: 22.503937 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false