2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethan-1-one

• ChemBase ID: 813471
• Molecular Formular: C13H9F3O2
• Molecular Mass: 254.2045696
• Monoisotopic Mass: 254.05546419
• SMILES: C(=O)(C(F)(F)F)c1ccc2c(ccc(c2)OC)c1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C(F)(F)F
• InChI: InChI=1S/C13H9F3O2/c1-18-11-5-4-8-6-10(3-2-9(8)7-11)12(17)13(14,15)16/h2-7H,1H3
• InChIKey: DGUJNJQFAWNYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
• Synonyms: 2,2,2-TRIFLUORO-1-(6-METHOXY-NAPHTHALEN-2-YL)-ETHANONE

Database IDs

• CAS Number: 886370-42-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4950275
• LogD (pH = 7.4): 3.4950275
• Log P: 3.4950275
• Molar Refractivity: 60.3844 cm^3
• Polarizability: 23.26261 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%