3,4-difluoro-5-(trifluoromethyl)pyridine

• ChemBase ID: 100818
• Molecular Formular: C6H2F5N
• Molecular Mass: 183.078796
• Monoisotopic Mass: 183.01074017
• SMILES: n1cc(c(c(c1)C(F)(F)F)F)F
• Canonical SMILES: Fc1cncc(c1F)C(F)(F)F
• InChI: InChI=1S/C6H2F5N/c7-4-2-12-1-3(5(4)8)6(9,10)11/h1-2H
• InChIKey: WPDAEJXTZLXRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3,4-difluoro-5-(trifluoromethyl)pyridine
• Synonyms: 3,4-Difluoro-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD08282787
• PubChem SID: 162087076
• PubChem CID: 26986289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.918776
• LogD (pH = 7.4): 1.9188251
• Log P: 1.9188257
• Molar Refractivity: 30.3076 cm^3
• Polarizability: 10.691989 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic