2,2,2-trifluoro-1-(1-methyl-1H-indol-3-yl)ethan-1-ol

• ChemBase ID: 42165
• Molecular Formular: C11H10F3NO
• Molecular Mass: 229.1984096
• Monoisotopic Mass: 229.07144861
• SMILES: c1(cn(c2c1cccc2)C)C(O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C11H10F3NO/c1-15-6-8(10(16)11(12,13)14)7-4-2-3-5-9(7)15/h2-6,10,16H,1H3
• InChIKey: ARPIRHUPDYIDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(1-methyl-1H-indol-3-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(1-methylindol-3-yl)ethanol
• Synonyms: 2,2,2-Trifluoro-1-(1-methyl-1H-indol-3-yl)-1-ethanol

Database IDs

• MDL Number: MFCD02571238
• PubChem SID: 162046928
• PubChem CID: 3780231

CALCULATED PROPERTIES

• Acid pKa: 10.869238
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5431955
• LogD (pH = 7.4): 2.5430503
• Log P: 2.5431974
• Molar Refractivity: 53.9774 cm^3
• Polarizability: 20.784557 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 73 °C; 72-73°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%