1-[(2-iodophenyl)methyl]piperidine

• ChemBase ID: 91309
• Molecular Formular: C12H16IN
• Molecular Mass: 301.16661
• Monoisotopic Mass: 301.03274752
• SMILES: N1(Cc2c(cccc2)I)CCCCC1
• Canonical SMILES: Ic1ccccc1CN1CCCCC1
• InChI: InChI=1S/C12H16IN/c13-12-7-3-2-6-11(12)10-14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10H2
• InChIKey: OBPRBFCDPRYNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-iodophenyl)methyl]piperidine
• IUPAC Traditional name: 1-[(2-iodophenyl)methyl]piperidine
• Synonyms: 1-(2-Iodobenzyl)piperidine

Database IDs

• MDL Number: MFCD06797849
• PubChem SID: 162078013
• PubChem CID: 11808769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6774303
• LogD (pH = 7.4): 3.3251064
• Log P: 3.6939533
• Molar Refractivity: 70.1052 cm^3
• Polarizability: 27.163446 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true