4-chloro-2,6-bis(trifluoromethyl)quinoline

• ChemBase ID: 100670
• Molecular Formular: C11H4ClF6N
• Molecular Mass: 299.5995792
• Monoisotopic Mass: 298.99364613
• SMILES: n1c(cc(c2c1ccc(c2)C(F)(F)F)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(nc2c1cc(cc2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H4ClF6N/c12-7-4-9(11(16,17)18)19-8-2-1-5(3-6(7)8)10(13,14)15/h1-4H
• InChIKey: UWYOEGXROJASCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-bis(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-2,6-bis(trifluoromethyl)quinoline
• Synonyms: 2,6-Bis(trifluoromethyl)-4-chloroquinoline 97%

Database IDs

• MDL Number: MFCD01566525
• PubChem SID: 162086919
• PubChem CID: 627037

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8764915
• LogD (pH = 7.4): 4.8764925
• Log P: 4.8764925
• Molar Refractivity: 56.3595 cm^3
• Polarizability: 21.401968 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant