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

• ChemBase ID: 288258
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: Fc1cc2c(cc1)c(Br)c[nH]2
• Canonical SMILES: Fc1ccc2c(c1)[nH]cc2Br
• InChI: InChI=1S/C8H5BrFN/c9-7-4-11-8-3-5(10)1-2-6(7)8/h1-4,11H
• InChIKey: QFWZYCWYNOMSQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1094754-90-1
• PubChem SID: 180673789
• PubChem CID: 43163571

CALCULATED PROPERTIES

• Acid pKa: 14.653448
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9834623
• LogD (pH = 7.4): 2.9834623
• Log P: 2.9834623
• Molar Refractivity: 44.9837 cm^3
• Polarizability: 17.986032 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%