N-{[5-(4-bromophenyl)furan-2-yl]methyl}-2-chloro-N-methylacetamide

• ChemBase ID: 251523
• Molecular Formular: C14H13BrClNO2
• Molecular Mass: 342.61552
• Monoisotopic Mass: 340.98181834
• SMILES: c1(oc(cc1)CN(C(=O)CCl)C)c1ccc(cc1)Br
• Canonical SMILES: ClCC(=O)N(Cc1ccc(o1)c1ccc(cc1)Br)C
• InChI: InChI=1S/C14H13BrClNO2/c1-17(14(18)8-16)9-12-6-7-13(19-12)10-2-4-11(15)5-3-10/h2-7H,8-9H2,1H3
• InChIKey: HBVSYNMWTPMKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-bromophenyl)furan-2-yl]methyl}-2-chloro-N-methylacetamide
• IUPAC Traditional name: N-{[5-(4-bromophenyl)furan-2-yl]methyl}-2-chloro-N-methylacetamide
• Synonyms: N-{[5-(4-bromophenyl)-2-furyl]methyl}-2-chloro-N-methylacetamide

Database IDs

• MDL Number: MFCD08444114
• PubChem SID: 164307433
• PubChem CID: 16226885

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0751064
• LogD (pH = 7.4): 3.0751064
• Log P: 3.0751064
• Molar Refractivity: 78.6525 cm^3
• Polarizability: 31.309177 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.716

Product Information

• Purity: 95%