4,7-dichloro-8-methyl-2-(trifluoromethyl)quinoline

• ChemBase ID: 291423
• Molecular Formular: C11H6Cl2F3N
• Molecular Mass: 280.0732496
• Monoisotopic Mass: 278.98293922
• SMILES: FC(c1nc2c(C)c(Cl)ccc2c(Cl)c1)(F)F
• Canonical SMILES: Clc1ccc2c(c1C)nc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C11H6Cl2F3N/c1-5-7(12)3-2-6-8(13)4-9(11(14,15)16)17-10(5)6/h2-4H,1H3
• InChIKey: KCBAMMZWGCMDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dichloro-8-methyl-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4,7-dichloro-8-methyl-2-(trifluoromethyl)quinoline
• Synonyms: 4,7-Dichloro-8-methyl-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 887350-78-9
• MDL Number: MFCD08448261
• PubChem SID: 180676954
• PubChem CID: 43668577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.11611
• LogD (pH = 7.4): 5.11611
• Log P: 5.11611
• Molar Refractivity: 60.2318 cm^3
• Polarizability: 23.60246 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%