4-amino-3-fluoro-5-iodobenzonitrile

• ChemBase ID: 814537
• Molecular Formular: C7H4FIN2
• Molecular Mass: 262.0229332
• Monoisotopic Mass: 261.94032436
• SMILES: c1(cc(c(c(c1)I)N)F)C#N
• Canonical SMILES: N#Cc1cc(F)c(c(c1)I)N
• InChI: InChI=1S/C7H4FIN2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2
• InChIKey: IVUPHTIFWULRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-fluoro-5-iodobenzonitrile
• IUPAC Traditional name: 4-amino-3-fluoro-5-iodobenzonitrile
• Synonyms: 4-amino-3-fluoro-5-iodobenzonitrile

Database IDs

• CAS Number: 849353-46-4

CALCULATED PROPERTIES

• Acid pKa: 14.543348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0720623
• LogD (pH = 7.4): 2.0720625
• Log P: 2.0720625
• Molar Refractivity: 50.0589 cm^3
• Polarizability: 18.383589 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%