7-(trifluoromethyl)-1H-indole

• ChemBase ID: 289716
• Molecular Formular: C9H6F3N
• Molecular Mass: 185.1458496
• Monoisotopic Mass: 185.04523386
• SMILES: FC(c1cccc2c1[nH]cc2)(F)F
• Canonical SMILES: FC(c1cccc2c1[nH]cc2)(F)F
• InChI: InChI=1S/C9H6F3N/c10-9(11,12)7-3-1-2-6-4-5-13-8(6)7/h1-5,13H
• InChIKey: VRAYAPZSEPNOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 172217-02-6
• PubChem SID: 180675247
• PubChem CID: 10419882

CALCULATED PROPERTIES

• Acid pKa: 15.266366
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9498563
• LogD (pH = 7.4): 2.9498563
• Log P: 2.9498563
• Molar Refractivity: 43.1182 cm^3
• Polarizability: 16.528852 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%