2-amino-5-(4-fluorophenyl)furan-3-carbonitrile

• ChemBase ID: 816270
• Molecular Formular: C11H7FN2O
• Molecular Mass: 202.1844832
• Monoisotopic Mass: 202.05424107
• SMILES: o1c(c(cc1c1ccc(cc1)F)C#N)N
• Canonical SMILES: N#Cc1cc(oc1N)c1ccc(cc1)F
• InChI: InChI=1S/C11H7FN2O/c12-9-3-1-7(2-4-9)10-5-8(6-13)11(14)15-10/h1-5H,14H2
• InChIKey: PWVFOQJSCOFXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(4-fluorophenyl)furan-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-(4-fluorophenyl)furan-3-carbonitrile
• Synonyms: 2-AMINO-5-(4-FLUOROPHENYL)FURAN-3-CARBONITRILE

Database IDs

• CAS Number: 708976-50-5

CALCULATED PROPERTIES

• Acid pKa: 16.933134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.939881
• LogD (pH = 7.4): 1.939881
• Log P: 1.939881
• Molar Refractivity: 53.4768 cm^3
• Polarizability: 20.766153 Å^3
• Polar Surface Area: 62.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%