4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(4-methoxyphenyl)nonane-1,3-dione

• ChemBase ID: 97551
• Molecular Formular: C16H9F13O3
• Molecular Mass: 496.2201016
• Monoisotopic Mass: 496.03441101
• SMILES: FC(C(C(C(C(C(C(=O)CC(=O)c1ccc(cc1)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16H9F13O3/c1-32-8-4-2-7(3-5-8)9(30)6-10(31)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5H,6H2,1H3
• InChIKey: FVKNTTWKCCFHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(4-methoxyphenyl)nonane-1,3-dione
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(4-methoxyphenyl)nonane-1,3-dione
• Synonyms: 1-(4-Methoxyphenyl)-2H,2H-perfluorononane-1,3-dione

Database IDs

• MDL Number: MFCD04039267
• PubChem SID: 162084158
• PubChem CID: 2782544

CALCULATED PROPERTIES

• Acid pKa: 5.101551
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6868973
• LogD (pH = 7.4): 3.983114
• Log P: 6.2306185
• Molar Refractivity: 77.1694 cm^3
• Polarizability: 28.610588 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant