5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carbonyl chloride

• ChemBase ID: 96618
• Molecular Formular: C12H5BrClF3O2
• Molecular Mass: 353.5191096
• Monoisotopic Mass: 351.91135374
• SMILES: o1c(c(cc1c1ccc(cc1)Br)C(=O)Cl)C(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)c1cc(c(o1)C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C12H5BrClF3O2/c13-7-3-1-6(2-4-7)9-5-8(11(14)18)10(19-9)12(15,16)17/h1-5H
• InChIKey: JKDFNLKADRLBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carbonyl chloride
• IUPAC Traditional name: 5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carbonyl chloride
• Synonyms: 5-(4-bromophenyl)-2-(trifluoromethyl)-3-furoyl chloride

Database IDs

• MDL Number: MFCD01313858
• PubChem SID: 162083267
• PubChem CID: 2781808

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4382324
• LogD (pH = 7.4): 4.4382324
• Log P: 4.4382324
• Molar Refractivity: 68.1738 cm^3
• Polarizability: 26.14455 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true