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

• ChemBase ID: 238541
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: C(c1cc2NCCOc2cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)NCCO2)(F)F
• InChI: InChI=1S/C9H8F3NO/c10-9(11,12)6-1-2-8-7(5-6)13-3-4-14-8/h1-2,5,13H,3-4H2
• InChIKey: RJCKEXMCUNMOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08544345
• PubChem SID: 164294451
• PubChem CID: 12000269

CALCULATED PROPERTIES

• Acid pKa: 18.345976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9828882
• LogD (pH = 7.4): 1.9945258
• Log P: 1.9946762
• Molar Refractivity: 46.7197 cm^3
• Polarizability: 16.33236 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.026

Product Information

• Purity: 95%