7-fluoro-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 801621
• Molecular Formular: C10H10FNO2
• Molecular Mass: 195.1903032
• Monoisotopic Mass: 195.06955679
• SMILES: c12OC(C(=O)Nc1ccc(c2)F)(C)C
• Canonical SMILES: Fc1ccc2c(c1)OC(C(=O)N2)(C)C
• InChI: InChI=1S/C10H10FNO2/c1-10(2)9(13)12-7-4-3-6(11)5-8(7)14-10/h3-5H,1-2H3,(H,12,13)
• InChIKey: MAJYNPDILUEGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-fluoro-2,2-dimethyl-4H-1,4-benzoxazin-3-one
• Synonyms: 7-FLUORO-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 11.567655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8988457
• LogD (pH = 7.4): 1.8988179
• Log P: 1.898846
• Molar Refractivity: 50.2487 cm^3
• Polarizability: 18.564442 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%