6-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 279459
• Molecular Formular: C9H4F3NO3
• Molecular Mass: 231.1281696
• Monoisotopic Mass: 231.01432765
• SMILES: c12c(=O)oc(=O)[nH]c1ccc(C(F)(F)F)c2
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C9H4F3NO3/c10-9(11,12)4-1-2-6-5(3-4)7(14)16-8(15)13-6/h1-3H,(H,13,15)
• InChIKey: HAMDXJUAHDROHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20501921
• PubChem SID: 164335369
• PubChem CID: 53867034

CALCULATED PROPERTIES

• Acid pKa: 9.380306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3539023
• LogD (pH = 7.4): 2.3496623
• Log P: 2.3539567
• Molar Refractivity: 47.8 cm^3
• Polarizability: 16.739779 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.483

Product Information

• Purity: 95%