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

• ChemBase ID: 802761
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: c12OCCNc1ccc(c2)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)OCCN2)(F)F
• InChI: InChI=1S/C9H8F3NO/c10-9(11,12)6-1-2-7-8(5-6)14-4-3-13-7/h1-2,5,13H,3-4H2
• InChIKey: YEPAXHCFTVUJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 7-(TRIFLUOROMETHYL)-3,4-DIHYDRO-2H-1,4-BENZOXAZINE

Database IDs

• CAS Number: 347-41-1

CALCULATED PROPERTIES

• Acid pKa: 18.931324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9680874
• LogD (pH = 7.4): 1.9943311
• Log P: 1.9946762
• Molar Refractivity: 46.7197 cm^3
• Polarizability: 16.332352 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%