5-(trifluoromethyl)-1H-indole-7-carbonitrile

• ChemBase ID: 51316
• Molecular Formular: C10H5F3N2
• Molecular Mass: 210.1553096
• Monoisotopic Mass: 210.04048283
• SMILES: C(c1cc(c2c(c1)cc[nH]2)C#N)(F)(F)F
• Canonical SMILES: N#Cc1cc(cc2c1[nH]cc2)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2/c11-10(12,13)8-3-6-1-2-15-9(6)7(4-8)5-14/h1-4,15H
• InChIKey: YTQSKKFPTJDQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-indole-7-carbonitrile
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-indole-7-carbonitrile
• Synonyms: 7-Cyano-5-(trifluoromethyl)-1H-indole; 5-(Trifluoromethyl)-1H-indole-7-carbonitrile

Database IDs

• MDL Number: MFCD16140327
• PubChem SID: 162056079
• PubChem CID: 50853215

CALCULATED PROPERTIES

• Acid pKa: 14.860737
• 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: 18.39822 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 152 °C; 151-152°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%