8-(trifluoromethyl)isoquinoline

• ChemBase ID: 814545
• Molecular Formular: C10H6F3N
• Molecular Mass: 197.1565496
• Monoisotopic Mass: 197.04523386
• SMILES: c1c(c2c(cc1)ccnc2)C(F)(F)F
• Canonical SMILES: FC(c1cccc2c1cncc2)(F)F
• InChI: InChI=1S/C10H6F3N/c11-10(12,13)9-3-1-2-7-4-5-14-6-8(7)9/h1-6H
• InChIKey: ZZYLIBODFBDRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethyl)isoquinoline
• IUPAC Traditional name: 8-(trifluoromethyl)isoquinoline
• Synonyms: 8-(trifluoromethyl)isoquinoline

Database IDs

• CAS Number: 120568-10-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5741923
• LogD (pH = 7.4): 2.6222413
• Log P: 2.6228986
• Molar Refractivity: 46.325 cm^3
• Polarizability: 17.914602 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%