3-(difluoromethyl)-5-fluoropyridine

• ChemBase ID: 66192
• Molecular Formular: C6H4F3N
• Molecular Mass: 147.0978696
• Monoisotopic Mass: 147.02958379
• SMILES: c1c(cc(cn1)F)C(F)F
• Canonical SMILES: Fc1cncc(c1)C(F)F
• InChI: InChI=1S/C6H4F3N/c7-5-1-4(6(8)9)2-10-3-5/h1-3,6H
• InChIKey: KRFIQWCTWWRYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-5-fluoropyridine
• IUPAC Traditional name: 3-(difluoromethyl)-5-fluoropyridine
• Synonyms: 3-(Difluoromethyl)-5-fluoro-pyridine

Database IDs

• MDL Number: MFCD22199297
• PubChem SID: 162031931
• PubChem CID: 60623010

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.287252
• LogD (pH = 7.4): 1.2873619
• Log P: 1.2873633
• Molar Refractivity: 29.2015 cm^3
• Polarizability: 10.683562 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%