(5,6-difluoro-1,3-benzoxazol-2-yl)methanamine

• ChemBase ID: 803352
• Molecular Formular: C8H6F2N2O
• Molecular Mass: 184.1428464
• Monoisotopic Mass: 184.04481926
• SMILES: C(N)c1oc2c(n1)cc(c(c2)F)F
• Canonical SMILES: NCc1oc2c(n1)cc(c(c2)F)F
• InChI: InChI=1S/C8H6F2N2O/c9-4-1-6-7(2-5(4)10)13-8(3-11)12-6/h1-2H,3,11H2
• InChIKey: DPTBXHIJMARJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6-difluoro-1,3-benzoxazol-2-yl)methanamine
• IUPAC Traditional name: (5,6-difluoro-1,3-benzoxazol-2-yl)methanamine
• Synonyms: (5,6-DIFLUORO-1,3-BENZOXAZOL-2-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9728916
• LogD (pH = 7.4): 0.55301845
• Log P: 0.80420417
• Molar Refractivity: 40.9563 cm^3
• Polarizability: 16.59533 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%