3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-4H-chromen-4-one

• ChemBase ID: 260936
• Molecular Formular: C11H7F3O4
• Molecular Mass: 260.1660896
• Monoisotopic Mass: 260.02964336
• SMILES: c1(C(C(F)(F)F)(O)O)c(=O)c2c(oc1)cccc2
• Canonical SMILES: O=c1c2ccccc2occ1C(C(F)(F)F)(O)O
• InChI: InChI=1S/C11H7F3O4/c12-11(13,14)10(16,17)7-5-18-8-4-2-1-3-6(8)9(7)15/h1-5,16-17H
• InChIKey: VATVKGLJKLTZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)chromen-4-one
• Synonyms: 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-4H-chromen-4-one

Database IDs

• MDL Number: MFCD12197262
• PubChem SID: 164316846
• PubChem CID: 12192541

CALCULATED PROPERTIES

• Acid pKa: 7.562072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6056943
• LogD (pH = 7.4): 1.3809053
• Log P: 1.6094391
• Molar Refractivity: 54.0075 cm^3
• Polarizability: 20.128773 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.236

Product Information

• Purity: 95%