3-Bromo-6-(trifluoromethyl)-1H-indole-5-carbonitrile

• Catalog: OFC1186404830
• CAS: 1186404-83-0
• Category: Fluorinated Indoles
• MDL Number: MFCD12827794

• IUPAC Name: 3-bromo-6-(trifluoromethyl)-1H-indole-5-carbonitrile
• InChI: InChI=1S/C10H4BrF3N2/c11-8-4-16-9-2-7(10(12,13)14)5(3-15)1-6(8)9/h1-2,4,16H
• InChI Key: BVMAIEYRGNKDNF-UHFFFAOYSA-N
• Isomeric SMILES: C1=C(C(=CC2=C1C(=CN2)Br)C(F)(F)F)C#N

• Molecular Formula: C10H4BrF3N2
• Molecular Weight: 289.05
• Melting Point: 214-216 °C

• XLogP3-AA: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 287.95100 g/mol
• Monoisotopic Mass: 287.95100 g/mol
• Topological Polar Surface Area: 39.6Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 322