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

• ChemBase ID: 291414
• Molecular Formular: C10H3Cl2F4N
• Molecular Mass: 284.0371328
• Monoisotopic Mass: 282.95786734
• SMILES: FC(c1nc2c(F)c(Cl)ccc2c(Cl)c1)(F)F
• Canonical SMILES: Clc1ccc2c(c1F)nc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C10H3Cl2F4N/c11-5-2-1-4-6(12)3-7(10(14,15)16)17-9(4)8(5)13/h1-3H
• InChIKey: IIUHKGPQNHZIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150164-86-5
• MDL Number: MFCD12026031
• PubChem SID: 180676945
• PubChem CID: 43668401

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7453904
• LogD (pH = 7.4): 4.7453904
• Log P: 4.7453904
• Molar Refractivity: 55.407 cm^3
• Polarizability: 21.761026 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%