4-[2,4-bis(trifluoromethyl)phenyl]-2-chloropyridine

• ChemBase ID: 797650
• Molecular Formular: C13H6ClF6N
• Molecular Mass: 325.6368592
• Monoisotopic Mass: 325.0092962
• SMILES: n1c(cc(cc1)c1c(cc(cc1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: Clc1nccc(c1)c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H6ClF6N/c14-11-5-7(3-4-21-11)9-2-1-8(12(15,16)17)6-10(9)13(18,19)20/h1-6H
• InChIKey: SPEVYPUGXRHGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,4-bis(trifluoromethyl)phenyl]-2-chloropyridine
• IUPAC Traditional name: 4-[2,4-bis(trifluoromethyl)phenyl]-2-chloropyridine
• Synonyms: 4-(2,4-Bis(trifluoroMethyl)phenyl)-2-chloropyridine

Database IDs

• CAS Number: 1333319-73-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9827085
• LogD (pH = 7.4): 4.9827175
• Log P: 4.9827175
• Molar Refractivity: 66.8508 cm^3
• Polarizability: 24.728533 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%