1-chloro-7-(trifluoromethyl)isoquinoline

• ChemBase ID: 814118
• Molecular Formular: C10H5ClF3N
• Molecular Mass: 231.6016096
• Monoisotopic Mass: 231.00626151
• SMILES: c1(cc2c(cc1)ccnc2Cl)C(F)(F)F
• Canonical SMILES: Clc1nccc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3N/c11-9-8-5-7(10(12,13)14)2-1-6(8)3-4-15-9/h1-5H
• InChIKey: IDLZWSXTPUMLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-7-(trifluoromethyl)isoquinoline
• IUPAC Traditional name: 1-chloro-7-(trifluoromethyl)isoquinoline
• Synonyms: 1-chloro-7-(trifluoromethyl)isoquinoline

Database IDs

• CAS Number: 1196154-02-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.447084
• LogD (pH = 7.4): 3.44712
• Log P: 3.4471204
• Molar Refractivity: 52.1911 cm^3
• Polarizability: 19.93432 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%