8-amino-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 286613
• Molecular Formular: C9H7F3N2O2
• Molecular Mass: 232.1592896
• Monoisotopic Mass: 232.04596213
• SMILES: c12c(OCC(=O)N1)c(cc(C(F)(F)F)c2)N
• Canonical SMILES: O=C1COc2c(N1)cc(cc2N)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O2/c10-9(11,12)4-1-5(13)8-6(2-4)14-7(15)3-16-8/h1-2H,3,13H2,(H,14,15)
• InChIKey: TWGPRVZKUXCWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-amino-6-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 8-amino-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD02976976
• PubChem SID: 180672144
• PubChem CID: 3596762

CALCULATED PROPERTIES

• Acid pKa: 11.462252
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.80251914
• LogD (pH = 7.4): 0.8034879
• Log P: 0.8035365
• Molar Refractivity: 51.4992 cm^3
• Polarizability: 17.70931 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.095

Product Information

• Purity: 95%