5-nitro-2-(trifluoromethyl)-1H-indole

• ChemBase ID: 292572
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: [O-][N+](=O)c1cc2c([nH]c(c2)C(F)(F)F)cc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cc([nH]2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)8-4-5-3-6(14(15)16)1-2-7(5)13-8/h1-4,13H
• InChIKey: ZEDPJKDKJUSCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(trifluoromethyl)-1H-indole
• IUPAC Traditional name: 5-nitro-2-(trifluoromethyl)-1H-indole
• Synonyms: 5-Nitro-2-(trifluoromethyl)-1H-indole

Database IDs

• CAS Number: 174734-30-6
• PubChem SID: 180678103
• PubChem CID: 15335336

CALCULATED PROPERTIES

• Acid pKa: 12.272544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8098416
• LogD (pH = 7.4): 2.8098364
• Log P: 2.8098416
• Molar Refractivity: 49.3162 cm^3
• Polarizability: 18.612843 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%