1-{2-[2-(1,3-dioxan-2-yl)ethyl]phenyl}-2,2,2-trifluoroethan-1-one

• ChemBase ID: 813468
• Molecular Formular: C14H15F3O3
• Molecular Mass: 288.2623096
• Monoisotopic Mass: 288.097329
• SMILES: C(=O)(C(F)(F)F)c1c(cccc1)CCC1OCCCO1
• Canonical SMILES: O=C(C(F)(F)F)c1ccccc1CCC1OCCCO1
• InChI: InChI=1S/C14H15F3O3/c15-14(16,17)13(18)11-5-2-1-4-10(11)6-7-12-19-8-3-9-20-12/h1-2,4-5,12H,3,6-9H2
• InChIKey: IPNVVKFKJWDSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1,3-dioxan-2-yl)ethyl]phenyl}-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-{2-[2-(1,3-dioxan-2-yl)ethyl]phenyl}-2,2,2-trifluoroethanone
• Synonyms: 1-[2-(2-[1,3]DIOXAN-2-YL-ETHYL)-PHENYL]-2,2,2-TRIFLUORO-ETHANONE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2108645
• LogD (pH = 7.4): 3.2108645
• Log P: 3.2108645
• Molar Refractivity: 67.182 cm^3
• Polarizability: 25.057178 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%