4-chloro-8-(trifluoromethoxy)-2-(trifluoromethyl)quinoline

• ChemBase ID: 99286
• Molecular Formular: C11H4ClF6NO
• Molecular Mass: 315.5989792
• Monoisotopic Mass: 314.98856075
• SMILES: n1c(cc(c2c1c(ccc2)OC(F)(F)F)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(nc2c1cccc2OC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H4ClF6NO/c12-6-4-8(10(13,14)15)19-9-5(6)2-1-3-7(9)20-11(16,17)18/h1-4H
• InChIKey: INCNYMOBGMRZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-(trifluoromethoxy)-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-8-(trifluoromethoxy)-2-(trifluoromethyl)quinoline
• Synonyms: 4-Chloro-8-(trifluoromethoxy)-2-(trifluoromethyl)quinoline

Database IDs

• MDL Number: MFCD00209304
• PubChem SID: 162085567
• PubChem CID: 2773850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4297557
• LogD (pH = 7.4): 5.4297557
• Log P: 5.4297557
• Molar Refractivity: 53.4561 cm^3
• Polarizability: 22.21443 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant