1-chloro-6-(trifluoromethyl)isoquinoline

• ChemBase ID: 814121
• Molecular Formular: C10H5ClF3N
• Molecular Mass: 231.6016096
• Monoisotopic Mass: 231.00626151
• SMILES: c1cc2c(cc1C(F)(F)F)ccnc2Cl
• Canonical SMILES: Clc1nccc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3N/c11-9-8-2-1-7(10(12,13)14)5-6(8)3-4-15-9/h1-5H
• InChIKey: UPVQNMWLCOMNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196152-92-7

CALCULATED PROPERTIES

• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4470997
• LogD (pH = 7.4): 3.4471202
• Log P: 3.4471204
• Molar Refractivity: 52.1911 cm^3
• Polarizability: 19.934101 Å^3

PROPERTIES

Product Information

• Purity: 98%