3-methyl-2-(trifluoromethyl)-1H-indole

• ChemBase ID: 796483
• Molecular Formular: C10H8F3N
• Molecular Mass: 199.1724296
• Monoisotopic Mass: 199.06088392
• SMILES: c1(c(c2ccccc2[nH]1)C)C(F)(F)F
• Canonical SMILES: Cc1c2ccccc2[nH]c1C(F)(F)F
• InChI: InChI=1S/C10H8F3N/c1-6-7-4-2-3-5-8(7)14-9(6)10(11,12)13/h2-5,14H,1H3
• InChIKey: ZQTPBODDVRYHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(trifluoromethyl)-1H-indole
• IUPAC Traditional name: 3-methyl-2-(trifluoromethyl)-1H-indole
• Synonyms: 3-Methyl-2-(trifluoroMethyl)-1H-indole

Database IDs

• CAS Number: 913955-35-8

CALCULATED PROPERTIES

• Acid pKa: 14.725915
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.3832788
• LogD (pH = 7.4): 3.3832788
• Log P: 3.3832788
• Molar Refractivity: 48.0369 cm^3
• Polarizability: 18.277246 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%