4-(difluoromethyl)-2,3,6-trifluoropyridine

• ChemBase ID: 66195
• Molecular Formular: C6H2F5N
• Molecular Mass: 183.078796
• Monoisotopic Mass: 183.01074017
• SMILES: c1(c(c(cc(n1)F)C(F)F)F)F
• Canonical SMILES: Fc1nc(F)c(c(c1)C(F)F)F
• InChI: InChI=1S/C6H2F5N/c7-3-1-2(5(9)10)4(8)6(11)12-3/h1,5H
• InChIKey: GLOPHCULLXILBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)-2,3,6-trifluoropyridine
• IUPAC Traditional name: 4-(difluoromethyl)-2,3,6-trifluoropyridine
• Synonyms: 4-(Difluoromethyl)-2,3,6-trifluoropyridine

Database IDs

• MDL Number: MFCD22199300
• PubChem SID: 162031934
• PubChem CID: 12804457

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3606286
• LogD (pH = 7.4): 2.3606286
• Log P: 2.3606286
• Molar Refractivity: 31.6637 cm^3
• Polarizability: 10.663995 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%