3,5-difluoro-2-(trifluoromethyl)pyridine

• ChemBase ID: 29913
• Molecular Formular: C6H2F5N
• Molecular Mass: 183.078796
• Monoisotopic Mass: 183.01074017
• SMILES: c1(c(cc(cn1)F)F)C(F)(F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C6H2F5N/c7-3-1-4(8)5(12-2-3)6(9,10)11/h1-2H
• InChIKey: XQFDPSQBADRNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3,5-difluoro-2-(trifluoromethyl)pyridine
• Synonyms: 3,5-Difluoro-2-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD11226519
• PubChem SID: 160993220
• PubChem CID: 37859618

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.304676
• LogD (pH = 7.4): 2.304676
• Log P: 2.304676
• Molar Refractivity: 29.9356 cm^3
• Polarizability: 10.698197 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%