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

• ChemBase ID: 96032
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: o1c(ccc1)/C=C/C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1ccco1
• InChI: InChI=1S/C13H9FO2/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H
• InChIKey: BGWADTFLQQUACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(furan-2-yl)prop-2-en-1-one
• Synonyms: 1-(4-fluorophenyl)-3-(2-furyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00020982
• PubChem SID: 162082681
• PubChem CID: 5709307

CALCULATED PROPERTIES

• Acid pKa: 15.065261
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0932739
• LogD (pH = 7.4): 3.0932739
• Log P: 3.0932739
• Molar Refractivity: 59.4843 cm^3
• Polarizability: 21.86174 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true