3-(4-iodophenoxy)piperidine hydrochloride

• ChemBase ID: 47244
• Molecular Formular: C11H15ClINO
• Molecular Mass: 339.60037
• Monoisotopic Mass: 338.98868979
• SMILES: N1CC(Oc2ccc(I)cc2)CCC1.Cl
• Canonical SMILES: Ic1ccc(cc1)OC1CCCNC1.Cl
• InChI: InChI=1S/C11H14INO.ClH/c12-9-3-5-10(6-4-9)14-11-2-1-7-13-8-11;/h3-6,11,13H,1-2,7-8H2;1H
• InChIKey: CIQFWUIDZHNTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-iodophenoxy)piperidine hydrochloride
• Synonyms: 3-(4-Iodophenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561118
• PubChem SID: 162052007
• PubChem CID: 53409314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3218805
• LogD (pH = 7.4): 0.8004507
• Log P: 2.8456802
• Molar Refractivity: 65.8193 cm^3
• Polarizability: 26.078386 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