7-fluoro-3,3-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 796059
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: c1(cc2c(cc1)NC(C(=O)N2)(C)C)F
• Canonical SMILES: Fc1ccc2c(c1)NC(=O)C(N2)(C)C
• InChI: InChI=1S/C10H11FN2O/c1-10(2)9(14)12-8-5-6(11)3-4-7(8)13-10/h3-5,13H,1-2H3,(H,12,14)
• InChIKey: SNDVDFCKRXSMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3,3-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-fluoro-3,3-dimethyl-1,4-dihydroquinoxalin-2-one
• Synonyms: 2(1H)-Quinoxalinone, 7-fluoro-3,4-dihydro-3,3-dimethyl-

Database IDs

• CAS Number: 146739-36-8

CALCULATED PROPERTIES

• Acid pKa: 12.482295
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5292085
• LogD (pH = 7.4): 1.5292909
• Log P: 1.5292954
• Molar Refractivity: 53.9793 cm^3
• Polarizability: 19.002584 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%