1-(2,4-dihydroxy-3-propylphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 796238
• Molecular Formular: C11H11F3O3
• Molecular Mass: 248.1984496
• Monoisotopic Mass: 248.06602887
• SMILES: C(=O)(C(F)(F)F)c1c(c(c(cc1)O)CCC)O
• Canonical SMILES: CCCc1c(O)ccc(c1O)C(=O)C(F)(F)F
• InChI: InChI=1S/C11H11F3O3/c1-2-3-6-8(15)5-4-7(9(6)16)10(17)11(12,13)14/h4-5,15-16H,2-3H2,1H3
• InChIKey: FNUWZRSFCFUFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-3-propylphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-3-propylphenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(2,4-dihydroxy-3-propylphenyl)-2,2,2-trifluoroethanone

Database IDs

• CAS Number: 65239-69-2

CALCULATED PROPERTIES

• Acid pKa: 7.8576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.106761
• LogD (pH = 7.4): 3.9792113
• Log P: 4.10865
• Molar Refractivity: 55.676 cm^3
• Polarizability: 20.19331 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%