1-bromo-6-(trifluoromethyl)isoquinoline

• ChemBase ID: 814379
• Molecular Formular: C10H5BrF3N
• Molecular Mass: 276.0526096
• Monoisotopic Mass: 274.95574583
• SMILES: c1cc2c(cc1C(F)(F)F)ccnc2Br
• Canonical SMILES: Brc1nccc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H5BrF3N/c11-9-8-2-1-7(10(12,13)14)5-6(8)3-4-15-9/h1-5H
• InChIKey: PWSKOPQZIJYYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-6-(trifluoromethyl)isoquinoline
• IUPAC Traditional name: 1-bromo-6-(trifluoromethyl)isoquinoline
• Synonyms: 1-bromo-6-(trifluoromethyl)isoquinoline

Database IDs

• CAS Number: 1196152-93-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5971363
• LogD (pH = 7.4): 3.5971727
• Log P: 3.5971732
• Molar Refractivity: 54.79 cm^3
• Polarizability: 20.986584 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%