2-methyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 265445
• Molecular Formular: C16H14F3NO
• Molecular Mass: 293.2836696
• Monoisotopic Mass: 293.10274873
• SMILES: c12c(n(c(c1)C)c1cc(C(F)(F)F)ccc1)CCCC2=O
• Canonical SMILES: O=C1CCCc2c1cc(n2c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H14F3NO/c1-10-8-13-14(6-3-7-15(13)21)20(10)12-5-2-4-11(9-12)16(17,18)19/h2,4-5,8-9H,3,6-7H2,1H3
• InChIKey: AKKHAWKRXWNILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one
• Synonyms: 2-methyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indol-4-one

Database IDs

• MDL Number: MFCD02707507
• PubChem SID: 164321355
• PubChem CID: 2321980

CALCULATED PROPERTIES

• Acid pKa: 16.34704
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9786
• LogD (pH = 7.4): 2.9786
• Log P: 2.9786
• Molar Refractivity: 85.234 cm^3
• Polarizability: 27.756048 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 4.879

Product Information

• Purity: 95%