3-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one

• ChemBase ID: 95322
• Molecular Formular: C13H8BrFOS
• Molecular Mass: 311.1694232
• Monoisotopic Mass: 309.9463261
• SMILES: s1c(cc(c1)Br)/C=C/C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1scc(c1)Br
• InChI: InChI=1S/C13H8BrFOS/c14-10-7-12(17-8-10)5-6-13(16)9-1-3-11(15)4-2-9/h1-8H
• InChIKey: AVNHRWUYKJYYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
• Synonyms: 3-(4-bromo-2-thienyl)-1-(4-fluorophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00117137
• PubChem SID: 162081972
• PubChem CID: 5369006

CALCULATED PROPERTIES

• Acid pKa: 15.582327
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.714661
• LogD (pH = 7.4): 4.714661
• Log P: 4.714661
• Molar Refractivity: 71.6061 cm^3
• Polarizability: 26.521612 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true