2-chloro-3-fluoro-5-(trifluoromethyl)pyridine

• ChemBase ID: 288198
• Molecular Formular: C6H2ClF4N
• Molecular Mass: 199.5333928
• Monoisotopic Mass: 198.98118963
• SMILES: Fc1cc(cnc1Cl)C(F)(F)F
• Canonical SMILES: Clc1ncc(cc1F)C(F)(F)F
• InChI: InChI=1S/C6H2ClF4N/c7-5-4(8)1-3(2-12-5)6(9,10)11/h1-2H
• InChIKey: WZQQLMSKDLDZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluoro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-3-fluoro-5-(trifluoromethyl)pyridine
• Synonyms: 2-Chloro-3-fluoro-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 72600-67-0
• MDL Number: MFCD13185448
• PubChem SID: 180673729
• PubChem CID: 12919753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6003456
• LogD (pH = 7.4): 2.6003456
• Log P: 2.6003456
• Molar Refractivity: 35.9573 cm^3
• Polarizability: 12.772988 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%