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

• ChemBase ID: 291410
• Molecular Formular: C11H7ClF3N
• Molecular Mass: 245.6281896
• Monoisotopic Mass: 245.02191157
• SMILES: FC(c1nc2c(C)cccc2c(Cl)c1)(F)F
• Canonical SMILES: Cc1cccc2c1nc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N/c1-6-3-2-4-7-8(12)5-9(11(13,14)15)16-10(6)7/h2-5H,1H3
• InChIKey: UTYTYFOXVYEJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1701-25-3
• MDL Number: MFCD08448258
• PubChem SID: 180676941
• PubChem CID: 15622259

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5120645
• LogD (pH = 7.4): 4.5120654
• Log P: 4.5120654
• Molar Refractivity: 55.427 cm^3
• Polarizability: 21.632866 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%