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

• ChemBase ID: 288609
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: [O-][N+](=O)c1cccc2c1cc([nH]2)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cccc2c1cc([nH]2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)8-4-5-6(13-8)2-1-3-7(5)14(15)16/h1-4,13H
• InChIKey: CRGDGLITXHGILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(trifluoromethyl)-1H-indole
• IUPAC Traditional name: 4-nitro-2-(trifluoromethyl)-1H-indole
• Synonyms: 4-Nitro-2-(trifluoromethyl)-1H-indole

Database IDs

• CAS Number: 1000604-20-5
• PubChem SID: 180674140
• PubChem CID: 57437689

CALCULATED PROPERTIES

• Acid pKa: 10.33436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.809836
• LogD (pH = 7.4): 2.8093987
• Log P: 2.8098416
• Molar Refractivity: 49.3162 cm^3
• Polarizability: 18.619852 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%