2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 797176
• Molecular Formular: C11H11F3O4
• Molecular Mass: 264.1978496
• Monoisotopic Mass: 264.06094349
• SMILES: C(=O)(C(F)(F)F)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)C(F)(F)F
• InChI: InChI=1S/C11H11F3O4/c1-16-7-4-6(10(15)11(12,13)14)5-8(17-2)9(7)18-3/h4-5H,1-3H3
• InChIKey: NJLDWIMVQKZBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanone
• Synonyms: 2,2,2-Trifluoro-1-(3,4,5-triMethoxyphenyl)ethanone

Database IDs

• CAS Number: 919530-43-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1902082
• LogD (pH = 7.4): 2.1902082
• Log P: 2.1902082
• Molar Refractivity: 56.8606 cm^3
• Polarizability: 21.161015 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%