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

• ChemBase ID: 45061
• Molecular Formular: C11H5F3N2O
• Molecular Mass: 238.1654096
• Monoisotopic Mass: 238.03539745
• SMILES: C(c1c(cc2c([nH]cc2C=O)c1)C#N)(F)(F)F
• Canonical SMILES: N#Cc1cc2c(C=O)c[nH]c2cc1C(F)(F)F
• InChI: InChI=1S/C11H5F3N2O/c12-11(13,14)9-2-10-8(1-6(9)3-15)7(5-17)4-16-10/h1-2,4-5,16H
• InChIKey: RKQBSHSPTCCKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile
• IUPAC Traditional name: 3-formyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile
• Synonyms: 3-Formyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile; 5-Cyano-3-formyl-6-(trifluoromethyl)-1H-indole

Database IDs

• MDL Number: MFCD12827826
• PubChem SID: 162049824
• PubChem CID: 45588353

CALCULATED PROPERTIES

• Acid pKa: 12.987281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5184548
• LogD (pH = 7.4): 2.5184538
• Log P: 2.5184548
• Molar Refractivity: 55.4238 cm^3
• Polarizability: 20.362762 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296 °C; 294-296°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%