7-(trifluoromethyl)-1H-indole-2-carbaldehyde

• ChemBase ID: 15612
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: c1ccc2c(c1C(F)(F)F)[nH]c(c2)C=O
• Canonical SMILES: O=Cc1cc2c([nH]1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-6-4-7(5-15)14-9(6)8/h1-5,14H
• InChIKey: LOKMFTVQOFAWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 7-(trifluoromethyl)-1H-indole-2-carbaldehyde
• Synonyms: 7-(Trifluoromethyl)-1H-indole-2-carbaldehyde

Database IDs

• MDL Number: MFCD06801322
• PubChem SID: 160978919
• PubChem CID: 23004688

CALCULATED PROPERTIES

• Acid pKa: 11.605038
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5823596
• LogD (pH = 7.4): 2.582336
• Log P: 2.5823598
• Molar Refractivity: 49.5797 cm^3
• Polarizability: 18.494652 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false