3-[(4-iodophenyl)methoxy]azetidine

• ChemBase ID: 46095
• Molecular Formular: C10H12INO
• Molecular Mass: 289.11285
• Monoisotopic Mass: 288.99636201
• SMILES: N1CC(OCc2ccc(I)cc2)C1
• Canonical SMILES: Ic1ccc(cc1)COC1CNC1
• InChI: InChI=1S/C10H12INO/c11-9-3-1-8(2-4-9)7-13-10-5-12-6-10/h1-4,10,12H,5-7H2
• InChIKey: JAMZAOYTNWPURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-iodophenyl)methoxy]azetidine
• IUPAC Traditional name: 3-[(4-iodophenyl)methoxy]azetidine
• Synonyms: 3-[(4-Iodobenzyl)oxy]azetidine

Database IDs

• MDL Number: MFCD11874788
• PubChem SID: 162050858
• PubChem CID: 53409436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.652832
• LogD (pH = 7.4): 0.9201427
• Log P: 2.3018057
• Molar Refractivity: 61.4132 cm^3
• Polarizability: 24.272343 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