6-(trifluoromethyl)-9-oxatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

• ChemBase ID: 289051
• Molecular Formular: C15H9F3O2
• Molecular Mass: 278.2259696
• Monoisotopic Mass: 278.05546419
• SMILES: O=C1c2ccc(C(F)(F)F)cc2OCc2ccccc12
• Canonical SMILES: O=C1c2ccc(cc2OCc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C15H9F3O2/c16-15(17,18)10-5-6-12-13(7-10)20-8-9-3-1-2-4-11(9)14(12)19/h1-7H,8H2
• InChIKey: LJXVSEITOIGFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one
• IUPAC Traditional name: 6-(trifluoromethyl)-9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one
• Synonyms: 3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one

Database IDs

• CAS Number: 4504-94-3
• MDL Number: MFCD10565665
• PubChem SID: 180674582
• PubChem CID: 57350042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9040034
• LogD (pH = 7.4): 3.9040034
• Log P: 3.9040034
• Molar Refractivity: 67.625 cm^3
• Polarizability: 24.827831 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%