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

• ChemBase ID: 44028
• Molecular Formular: C10H5F3N2
• Molecular Mass: 210.1553096
• Monoisotopic Mass: 210.04048283
• SMILES: C(c1c(C#N)cc2c(c1)[nH]cc2)(F)(F)F
• Canonical SMILES: N#Cc1cc2cc[nH]c2cc1C(F)(F)F
• InChI: InChI=1S/C10H5F3N2/c11-10(12,13)8-4-9-6(1-2-15-9)3-7(8)5-14/h1-4,15H
• InChIKey: YMIVDGGJBSXDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H-indole-5-carbonitrile
• IUPAC Traditional name: 6-(trifluoromethyl)-1H-indole-5-carbonitrile
• Synonyms: 6-(Trifluoromethyl)-1H-indole-5-carbonitrile

Database IDs

• MDL Number: MFCD12827791
• PubChem SID: 162048791
• PubChem CID: 45588318

CALCULATED PROPERTIES

• Acid pKa: 15.855991
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8059525
• LogD (pH = 7.4): 2.8059525
• Log P: 2.8059525
• Molar Refractivity: 48.8398 cm^3
• Polarizability: 18.394596 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 °C; 176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%