4-fluoro-8-methoxy-2-(trifluoromethyl)quinoline

• ChemBase ID: 100123
• Molecular Formular: C11H7F4NO
• Molecular Mass: 245.1729928
• Monoisotopic Mass: 245.04637673
• SMILES: n1c(cc(c2c1c(ccc2)OC)F)C(F)(F)F
• Canonical SMILES: COc1cccc2c1nc(cc2F)C(F)(F)F
• InChI: InChI=1S/C11H7F4NO/c1-17-8-4-2-3-6-7(12)5-9(11(13,14)15)16-10(6)8/h2-5H,1H3
• InChIKey: AFFABMOFKWHRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-8-methoxy-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-fluoro-8-methoxy-2-(trifluoromethyl)quinoline
• Synonyms: 4-Fluoro-8-methoxy-2-(trifluoromethyl)quinoline 97%

Database IDs

• MDL Number: MFCD03094481
• PubChem SID: 162086264
• PubChem CID: 2774568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3796299
• LogD (pH = 7.4): 3.3796299
• Log P: 3.3796299
• Molar Refractivity: 52.2606 cm^3
• Polarizability: 20.308403 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant