5-bromo-N-(butan-2-yl)furan-2-carboxamide

• ChemBase ID: 311930
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: c1(C(=O)NC(CC)C)oc(cc1)Br
• Canonical SMILES: CC(NC(=O)c1ccc(o1)Br)CC
• InChI: InChI=1S/C9H12BrNO2/c1-3-6(2)11-9(12)7-4-5-8(10)13-7/h4-6H,3H2,1-2H3,(H,11,12)
• InChIKey: RIOMRMODIBYHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(butan-2-yl)furan-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-(sec-butyl)furan-2-carboxamide
• Synonyms: 5-bromo-N-(sec-butyl)-2-furamide

Database IDs

• CAS Number: 546091-17-2
• MDL Number: MFCD03394831

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8728223
• LogD (pH = 7.4): 1.8728222
• Log P: 1.8728223
• Molar Refractivity: 53.5202 cm^3
• Polarizability: 20.411238 Å^3
• Polar Surface Area: 42.24 Å^2