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

• ChemBase ID: 279546
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: C1(Nc2c(OC1)cccc2)C(F)(F)F
• Canonical SMILES: FC(C1COc2c(N1)cccc2)(F)F
• InChI: InChI=1S/C9H8F3NO/c10-9(11,12)8-5-14-7-4-2-1-3-6(7)13-8/h1-4,8,13H,5H2
• InChIKey: BDHQHFBJYYYQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441566
• PubChem SID: 164335456
• PubChem CID: 54595325

CALCULATED PROPERTIES

• Acid pKa: 11.733586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1316848
• LogD (pH = 7.4): 2.131672
• Log P: 2.131691
• Molar Refractivity: 45.8663 cm^3
• Polarizability: 16.347193 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.703

Product Information

• Purity: 95%