2-[4-fluoro(2H4)phenyl]-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 169033
• Molecular Formular: C15H9FO2
• Molecular Mass: 240.2291632
• Monoisotopic Mass: 240.05865775
• SMILES: c1ccc2c(c1)C(=O)C(C2=O)c1ccc(cc1)F
• Canonical SMILES: O=C1C(c2ccc(cc2)F)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
• InChIKey: NASXCEITKQITLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-fluoro(^2H₄)phenyl]-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-[4-fluoro(^2H₄)phenyl]-2H-indene-1,3-dione
• Synonyms: 2-(4-Fluorophenyl)-1H-indene-1,3(2H)-dione-d4; 2-(p-Fluorophenyl)-1,3-indandione-d4; LM 123-d4; Previscan-d4; Fluindione-d4

Database IDs

• PubChem SID: 162263165
• PubChem CID: 71316782

CALCULATED PROPERTIES

• Acid pKa: 4.1871014
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6956835
• LogD (pH = 7.4): 0.11838153
• Log P: 3.0236073
• Molar Refractivity: 65.4499 cm^3
• Polarizability: 24.50382 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F436002

A vitamin K antagonist with anticoagulant applications

REFERENCES

• Streiff, M., et al.: Am. J. Hematol., 81, 684 (2006)
• Vilar, S., et al.: J. Med. Chem., 49, 1118 (2006)
• Tavassoli, N., et al.: Eur. J. Clin. Pharmacol., 63, 221 (2006)
• Bodin, L., et al.: J. Thromb. Haemost., 6, 1436 (2006)