5-bromo-7-fluoro-2,3-dihydro-1H-indole

• ChemBase ID: 239219
• Molecular Formular: C8H7BrFN
• Molecular Mass: 216.0502832
• Monoisotopic Mass: 214.97458945
• SMILES: c12c(cc(cc1CCN2)Br)F
• Canonical SMILES: Brc1cc(F)c2c(c1)CCN2
• InChI: InChI=1S/C8H7BrFN/c9-6-3-5-1-2-11-8(5)7(10)4-6/h3-4,11H,1-2H2
• InChIKey: MJEHMLBMHVDGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-fluoro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-bromo-7-fluoro-2,3-dihydro-1H-indole
• Synonyms: 5-bromo-7-fluoro-2,3-dihydro-1H-indole

Database IDs

• MDL Number: MFCD09739495
• PubChem SID: 164295129
• PubChem CID: 16792689

CALCULATED PROPERTIES

• Acid pKa: 17.490509
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3960261
• LogD (pH = 7.4): 2.39735
• Log P: 2.397367
• Molar Refractivity: 47.4006 cm^3
• Polarizability: 16.954441 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.19

Product Information

• Purity: 95%