1-(3-ethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione

• ChemBase ID: 34968
• Molecular Formular: C12H11F3O3
• Molecular Mass: 260.2091496
• Monoisotopic Mass: 260.06602887
• SMILES: C(C(=O)CC(=O)c1cc(OCC)ccc1)(F)(F)F
• Canonical SMILES: CCOc1cccc(c1)C(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C12H11F3O3/c1-2-18-9-5-3-4-8(6-9)10(16)7-11(17)12(13,14)15/h3-6H,2,7H2,1H3
• InChIKey: TYQGQVQLTWKKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
• IUPAC Traditional name: 1-(3-ethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
• Synonyms: 1-(3-Ethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione

Database IDs

• MDL Number: MFCD12027176
• PubChem SID: 160998275
• PubChem CID: 25219579

CALCULATED PROPERTIES

• Acid pKa: 7.533003
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0802088
• LogD (pH = 7.4): 2.8448215
• Log P: 3.0842125
• Molar Refractivity: 58.578 cm^3
• Polarizability: 21.610476 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false