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

• ChemBase ID: 238950
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: C(c1cc2NC(=O)COc2cc1)(F)(F)F
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)5-1-2-7-6(3-5)13-8(14)4-15-7/h1-3H,4H2,(H,13,14)
• InChIKey: LRZVYXWBGNCLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02648641
• PubChem SID: 164294860
• PubChem CID: 604828

CALCULATED PROPERTIES

• Acid pKa: 11.501865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.632462
• LogD (pH = 7.4): 1.6324298
• Log P: 1.6324624
• Molar Refractivity: 46.7988 cm^3
• Polarizability: 16.527723 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.177

Product Information

• Purity: 95%