5-methyl-6-(trifluoromethyl)-2,3-dihydro-1H-indole

• ChemBase ID: 795956
• Molecular Formular: C10H10F3N
• Molecular Mass: 201.1883096
• Monoisotopic Mass: 201.07653399
• SMILES: C1Cc2cc(c(cc2N1)C(F)(F)F)C
• Canonical SMILES: Cc1cc2CCNc2cc1C(F)(F)F
• InChI: InChI=1S/C10H10F3N/c1-6-4-7-2-3-14-9(7)5-8(6)10(11,12)13/h4-5,14H,2-3H2,1H3
• InChIKey: SJDNGKSDFPRJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-(trifluoromethyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-methyl-6-(trifluoromethyl)-2,3-dihydro-1H-indole
• Synonyms: 5-methyl-6-trifluoromethylindoline

Database IDs

• CAS Number: 200711-22-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.823904
• LogD (pH = 7.4): 2.8764691
• Log P: 2.8771822
• Molar Refractivity: 50.5763 cm^3
• Polarizability: 17.223694 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%