4-(3-iodophenoxymethyl)piperidine

• ChemBase ID: 20775
• Molecular Formular: C12H16INO
• Molecular Mass: 317.16601
• Monoisotopic Mass: 317.02766214
• SMILES: N1CCC(COc2cc(I)ccc2)CC1
• Canonical SMILES: Ic1cccc(c1)OCC1CCNCC1
• InChI: InChI=1S/C12H16INO/c13-11-2-1-3-12(8-11)15-9-10-4-6-14-7-5-10/h1-3,8,10,14H,4-7,9H2
• InChIKey: HWENPBNMWORNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-iodophenoxymethyl)piperidine
• IUPAC Traditional name: 4-(3-iodophenoxymethyl)piperidine
• Synonyms: 4-[(3-Iodophenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD08687941
• PubChem SID: 160984082
• PubChem CID: 26191057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3825429
• LogD (pH = 7.4): 0.07822788
• Log P: 2.848878
• Molar Refractivity: 70.8581 cm^3
• Polarizability: 27.89808 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