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

• ChemBase ID: 45922
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: c1(c(cc(cc1)C(C)C)Br)OC1CNC1
• Canonical SMILES: Brc1cc(ccc1OC1CNC1)C(C)C
• InChI: InChI=1S/C12H16BrNO/c1-8(2)9-3-4-12(11(13)5-9)15-10-6-14-7-10/h3-5,8,10,14H,6-7H2,1-2H3
• InChIKey: SNFFKCILYHFUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-bromo-4-(propan-2-yl)phenoxy]azetidine
• IUPAC Traditional name: 3-(2-bromo-4-isopropylphenoxy)azetidine
• Synonyms: 3-(2-Bromo-4-isopropylphenoxy)azetidine

Database IDs

• MDL Number: MFCD13559876
• PubChem SID: 162050685
• PubChem CID: 53409198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51710254
• LogD (pH = 7.4): 2.1750896
• Log P: 3.353175
• Molar Refractivity: 64.7604 cm^3
• Polarizability: 25.50727 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