2,2,2-trifluoro-1-(1H-indol-7-yl)ethan-1-ol

• ChemBase ID: 289022
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: FC(F)(F)C(O)c1cccc2c1[nH]cc2
• Canonical SMILES: OC(C(F)(F)F)c1cccc2c1[nH]cc2
• InChI: InChI=1S/C10H8F3NO/c11-10(12,13)9(15)7-3-1-2-6-4-5-14-8(6)7/h1-5,9,14-15H
• InChIKey: OCSJDSSFVBWSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(1H-indol-7-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(1H-indol-7-yl)ethanol
• Synonyms: 2,2,2-Trifluoro-1-(1H-indol-7-yl)ethanol

Database IDs

• CAS Number: 1263280-39-2
• MDL Number: MFCD17011756
• PubChem SID: 180674553
• PubChem CID: 46835542

CALCULATED PROPERTIES

• Acid pKa: 10.812171
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.3195193
• LogD (pH = 7.4): 2.3193533
• Log P: 2.3195214
• Molar Refractivity: 49.0807 cm^3
• Polarizability: 19.043135 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%