1-(6-amino-2,3-difluorophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 813572
• Molecular Formular: C8H4F5NO
• Molecular Mass: 225.115476
• Monoisotopic Mass: 225.02130485
• SMILES: C(=O)(C(F)(F)F)c1c(c(ccc1N)F)F
• Canonical SMILES: Nc1ccc(c(c1C(=O)C(F)(F)F)F)F
• InChI: InChI=1S/C8H4F5NO/c9-3-1-2-4(14)5(6(3)10)7(15)8(11,12)13/h1-2H,14H2
• InChIKey: VSYPGVRXKMHOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-2,3-difluorophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(6-amino-2,3-difluorophenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(6-AMINO-2,3-DIFLUORO-PHENYL)-2,2,2-TRIFLUORO-ETHANONE

Database IDs

• CAS Number: 205756-47-4

CALCULATED PROPERTIES

• Acid pKa: 18.695606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.769695
• LogD (pH = 7.4): 2.7696998
• Log P: 2.7696998
• Molar Refractivity: 42.6042 cm^3
• Polarizability: 14.546696 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%