6-bromo-5-fluoro-1H-indole-3-carbonitrile

• ChemBase ID: 799833
• Molecular Formular: C9H4BrFN2
• Molecular Mass: 239.0438632
• Monoisotopic Mass: 237.95418836
• SMILES: c1c(c2cc(c(cc2[nH]1)Br)F)C#N
• Canonical SMILES: N#Cc1c[nH]c2c1cc(F)c(c2)Br
• InChI: InChI=1S/C9H4BrFN2/c10-7-2-9-6(1-8(7)11)5(3-12)4-13-9/h1-2,4,13H
• InChIKey: HQQFKUFAZVTFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-fluoro-1H-indole-3-carbonitrile
• IUPAC Traditional name: 6-bromo-5-fluoro-1H-indole-3-carbonitrile
• Synonyms: 6-bromo-5-fluoro-1H-indole-3-carbonitrile

CALCULATED PROPERTIES

• Acid pKa: 13.734628
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8395586
• LogD (pH = 7.4): 2.8395584
• Log P: 2.8395586
• Molar Refractivity: 50.7053 cm^3
• Polarizability: 19.861126 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%