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

• ChemBase ID: 274120
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: c1(c[nH]c2c1cccc2)C(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H8F3NO/c11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8/h1-5,9,14-15H
• InChIKey: OJLPWVOWEHJINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02187478
• PubChem SID: 164330030
• PubChem CID: 4221823

CALCULATED PROPERTIES

• Acid pKa: 10.87816
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.3195195
• LogD (pH = 7.4): 2.3193772
• Log P: 2.3195214
• Molar Refractivity: 49.0807 cm^3
• Polarizability: 19.043175 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.867

Product Information

• Purity: 95%