3-(3-iodophenoxymethyl)piperidine

• ChemBase ID: 20686
• Molecular Formular: C12H16INO
• Molecular Mass: 317.16601
• Monoisotopic Mass: 317.02766214
• SMILES: N1CC(COc2cc(I)ccc2)CCC1
• Canonical SMILES: Ic1cccc(c1)OCC1CCCNC1
• InChI: InChI=1S/C12H16INO/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: RMPZGQKCHRPNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-iodophenoxymethyl)piperidine
• IUPAC Traditional name: 3-(3-iodophenoxymethyl)piperidine
• Synonyms: 3-[(3-Iodophenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD08687940
• PubChem SID: 160983993
• PubChem CID: 45075326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33145252
• LogD (pH = 7.4): 0.3261347
• Log P: 2.8904347
• Molar Refractivity: 70.7593 cm^3
• Polarizability: 27.898079 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