5-Nitro-6-(trifluoromethyl)-1H-indole

• Catalog: OFC1186405059
• CAS: 1186405-05-9
• Category: Fluorinated Indoles
• MDL Number: MFCD12827792

• IUPAC Name: 5-nitro-6-(trifluoromethyl)-1H-indole
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)6-4-7-5(1-2-13-7)3-8(6)14(15)16/h1-4,13H
• InChI Key: RPVSQSQWFUXBNX-UHFFFAOYSA-N
• Isomeric SMILES: C1=CNC2=CC(=C(C=C21)[N+](=O)[O-])C(F)(F)F

• Molecular Formula: C9H5F3N2O2
• Molecular Weight: 230.14
• Melting Point: 155-157 °C

• XLogP3-AA: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 230.03031189 g/mol
• Monoisotopic Mass: 230.03031189 g/mol
• Topological Polar Surface Area: 61.6Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 290