6-(trifluoromethyl)isoquinolin-1-ol

• ChemBase ID: 814378
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: c1cc2c(cc1C(F)(F)F)ccnc2O
• Canonical SMILES: Oc1nccc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)7-1-2-8-6(5-7)3-4-14-9(8)15/h1-5H,(H,14,15)
• InChIKey: VOZOQWOUOOVFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)isoquinolin-1-ol
• IUPAC Traditional name: 6-(trifluoromethyl)isoquinolin-1-ol
• Synonyms: 6-(trifluoromethyl)isoquinolin-1-ol

Database IDs

• CAS Number: 1184916-59-3

CALCULATED PROPERTIES

• Acid pKa: 11.800156
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9133396
• LogD (pH = 7.4): 2.913768
• Log P: 2.913791
• Molar Refractivity: 48.6194 cm^3
• Polarizability: 18.593317 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%