N-[(5-bromofuran-2-yl)methyl]-2-chloro-N-methylacetamide

• ChemBase ID: 260653
• Molecular Formular: C8H9BrClNO2
• Molecular Mass: 266.51956
• Monoisotopic Mass: 264.95051821
• SMILES: c1(oc(cc1)CN(C(=O)CCl)C)Br
• Canonical SMILES: CN(C(=O)CCl)Cc1ccc(o1)Br
• InChI: InChI=1S/C8H9BrClNO2/c1-11(8(12)4-10)5-6-2-3-7(9)13-6/h2-3H,4-5H2,1H3
• InChIKey: ZVHIUBHOKUUOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromofuran-2-yl)methyl]-2-chloro-N-methylacetamide
• IUPAC Traditional name: N-[(5-bromofuran-2-yl)methyl]-2-chloro-N-methylacetamide
• Synonyms: N-[(5-bromofuran-2-yl)methyl]-2-chloro-N-methylacetamide

Database IDs

• MDL Number: MFCD12762682
• PubChem SID: 164316563
• PubChem CID: 50988960

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2082355
• LogD (pH = 7.4): 1.2082355
• Log P: 1.2082355
• Molar Refractivity: 53.4208 cm^3
• Polarizability: 20.74508 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%