1-methyl-2-(2-phenylethyl)-3-(trifluoromethyl)-2,3-dihydro-1H-indol-3-ol

• ChemBase ID: 41695
• Molecular Formular: C18H18F3NO
• Molecular Mass: 321.3368296
• Monoisotopic Mass: 321.13404886
• SMILES: c1cc2c(cc1)C(C(N2C)CCc1ccccc1)(O)C(F)(F)F
• Canonical SMILES: CN1c2ccccc2C(C1CCc1ccccc1)(O)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO/c1-22-15-10-6-5-9-14(15)17(23,18(19,20)21)16(22)12-11-13-7-3-2-4-8-13/h2-10,16,23H,11-12H2,1H3
• InChIKey: ISPQSQMCJJXWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(2-phenylethyl)-3-(trifluoromethyl)-2,3-dihydro-1H-indol-3-ol
• IUPAC Traditional name: 1-methyl-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol
• Synonyms: 1-Methyl-2-phenethyl-3-(trifluoromethyl)-3-indolinol

Database IDs

• MDL Number: MFCD03425785
• PubChem SID: 162046458
• PubChem CID: 2783049

CALCULATED PROPERTIES

• Acid pKa: 10.126272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5985065
• LogD (pH = 7.4): 4.597703
• Log P: 4.598517
• Molar Refractivity: 83.9822 cm^3
• Polarizability: 31.075386 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%