3-(2-bromo-4-tert-butylphenoxy)azetidine

• ChemBase ID: 45924
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: c1(c(cc(C(C)(C)C)cc1)Br)OC1CNC1
• Canonical SMILES: Brc1cc(ccc1OC1CNC1)C(C)(C)C
• InChI: InChI=1S/C13H18BrNO/c1-13(2,3)9-4-5-12(11(14)6-9)16-10-7-15-8-10/h4-6,10,15H,7-8H2,1-3H3
• InChIKey: VNKHGWVEQKDQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-tert-butylphenoxy)azetidine
• IUPAC Traditional name: 3-(2-bromo-4-tert-butylphenoxy)azetidine
• Synonyms: 3-[2-Bromo-4-(tert-butyl)phenoxy]azetidine

Database IDs

• MDL Number: MFCD13559878
• PubChem SID: 162050687
• PubChem CID: 53409541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8179486
• LogD (pH = 7.4): 2.4763553
• Log P: 3.653222
• Molar Refractivity: 69.2355 cm^3
• Polarizability: 27.334194 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