3-[2-bromo-4-(butan-2-yl)phenoxy]azetidine

• ChemBase ID: 45918
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: c1(c(cc(cc1)C(CC)C)Br)OC1CNC1
• Canonical SMILES: CCC(c1ccc(c(c1)Br)OC1CNC1)C
• InChI: InChI=1S/C13H18BrNO/c1-3-9(2)10-4-5-13(12(14)6-10)16-11-7-15-8-11/h4-6,9,11,15H,3,7-8H2,1-2H3
• InChIKey: LMFHVFDNAPIOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-bromo-4-(butan-2-yl)phenoxy]azetidine
• IUPAC Traditional name: 3-[2-bromo-4-(sec-butyl)phenoxy]azetidine
• Synonyms: 3-[2-Bromo-4-(sec-butyl)phenoxy]azetidine

Database IDs

• MDL Number: MFCD13559872
• PubChem SID: 162050681
• PubChem CID: 53409540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.961921
• LogD (pH = 7.4): 2.6200395
• Log P: 3.7977438
• Molar Refractivity: 69.3614 cm^3
• Polarizability: 27.334814 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false