2,2-difluoro-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 244509
• Molecular Formular: C8H7F2NO
• Molecular Mass: 171.1440864
• Monoisotopic Mass: 171.04957029
• SMILES: C1(Oc2c(NC1)cccc2)(F)F
• Canonical SMILES: FC1(F)CNc2c(O1)cccc2
• InChI: InChI=1S/C8H7F2NO/c9-8(10)5-11-6-3-1-2-4-7(6)12-8/h1-4,11H,5H2
• InChIKey: JSHKEGBIEMCGIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 2,2-difluoro-3,4-dihydro-1,4-benzoxazine
• Synonyms: 2,2-difluoro-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• PubChem SID: 164300419
• PubChem CID: 71757520

CALCULATED PROPERTIES

• Acid pKa: 13.311096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9649212
• LogD (pH = 7.4): 1.9649658
• Log P: 1.9649664
• Molar Refractivity: 41.3111 cm^3
• Polarizability: 14.654662 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.246

Product Information

• Purity: 95%