3-[(2,6-dichlorophenyl)methyl]azetidine

• ChemBase ID: 167154
• Molecular Formular: C10H11Cl2N
• Molecular Mass: 216.10704
• Monoisotopic Mass: 215.02685472
• SMILES: C1(CNC1)Cc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1CC1CNC1)Cl
• InChI: InChI=1S/C10H11Cl2N/c11-9-2-1-3-10(12)8(9)4-7-5-13-6-7/h1-3,7,13H,4-6H2
• InChIKey: PBXBJFQQDWTBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-dichlorophenyl)methyl]azetidine
• IUPAC Traditional name: 3-[(2,6-dichlorophenyl)methyl]azetidine
• Synonyms: 3-[(2,6-Dichlorophenyl)methyl]azetidine

Database IDs

• CAS Number: 937621-77-7
• PubChem SID: 162261287
• PubChem CID: 16780191

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.26798463
• LogD (pH = 7.4): 0.24476175
• Log P: 2.9613419
• Molar Refractivity: 56.3118 cm^3
• Polarizability: 22.150826 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D435875

A 3-aryl substituted Azetidine (A813000).