4-bromo-3-fluorobenzene-1-carboximidamide

• ChemBase ID: 808924
• Molecular Formular: C7H6BrFN2
• Molecular Mass: 217.0383432
• Monoisotopic Mass: 215.96983842
• SMILES: c1(cc(c(cc1)Br)F)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C7H6BrFN2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H3,10,11)
• InChIKey: UIRFKNNTWPOYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-fluorobenzene-1-carboximidamide
• IUPAC Traditional name: 4-bromo-3-fluorobenzenecarboximidamide
• Synonyms: 4-BROMO-3-FLUORO-BENZAMIDINE

Database IDs

• CAS Number: 133302-62-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.60965836
• LogD (pH = 7.4): -0.56279904
• Log P: 1.8051689
• Molar Refractivity: 55.5697 cm^3
• Polarizability: 16.675564 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%