4,4,5,5,6,6,7,7,7-nonafluoro-1-(4-methoxyphenyl)heptane-1,3-dione

• ChemBase ID: 97553
• Molecular Formular: C14H9F9O3
• Molecular Mass: 396.2050888
• Monoisotopic Mass: 396.04079813
• SMILES: O(c1ccc(cc1)C(=O)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H9F9O3/c1-26-8-4-2-7(3-5-8)9(24)6-10(25)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-5H,6H2,1H3
• InChIKey: CNMHDPPHCIQDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,7-nonafluoro-1-(4-methoxyphenyl)heptane-1,3-dione
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,7-nonafluoro-1-(4-methoxyphenyl)heptane-1,3-dione
• Synonyms: 1-(4-Methoxyphenyl)-2H,2H-perfluoroheptane-1,3-dione

Database IDs

• MDL Number: MFCD04039269
• PubChem SID: 162084160
• PubChem CID: 2782541

CALCULATED PROPERTIES

• Acid pKa: 5.101463
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.285549
• LogD (pH = 7.4): 2.5817513
• Log P: 4.829333
• Molar Refractivity: 67.8334 cm^3
• Polarizability: 24.977062 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant