4-chloro-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline

• ChemBase ID: 95940
• Molecular Formular: C11H4ClF6NO
• Molecular Mass: 315.5989792
• Monoisotopic Mass: 314.98856075
• SMILES: n1c(cc(c2cc(ccc12)OC(F)(F)F)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(nc2c1cc(cc2)OC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H4ClF6NO/c12-7-4-9(10(13,14)15)19-8-2-1-5(3-6(7)8)20-11(16,17)18/h1-4H
• InChIKey: UXLVWJGHJDXMKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline
• Synonyms: 4-chloro-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline

Database IDs

• MDL Number: MFCD01566524
• PubChem SID: 162082589
• PubChem CID: 628848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4297547
• LogD (pH = 7.4): 5.4297557
• Log P: 5.4297557
• Molar Refractivity: 53.4561 cm^3
• Polarizability: 22.209435 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false