7-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-one

• ChemBase ID: 802970
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: c1c(cc2OCC(=O)Cc2c1)C(F)(F)F
• Canonical SMILES: O=C1COc2c(C1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H7F3O2/c11-10(12,13)7-2-1-6-3-8(14)5-15-9(6)4-7/h1-2,4H,3,5H2
• InChIKey: QOHHNQSCYQBESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-one
• IUPAC Traditional name: 7-(trifluoromethyl)-2,4-dihydro-1-benzopyran-3-one
• Synonyms: 7-(TRIFLUOROMETHYL)-2H-CHROMEN-3(4H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.172874
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3621259
• LogD (pH = 7.4): 2.3621252
• Log P: 2.3621259
• Molar Refractivity: 46.7945 cm^3
• Polarizability: 17.14226 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%