potassium trifluoro(2-fluoro-6-methylpyridin-3-yl)boranuide

• ChemBase ID: 98009
• Molecular Formular: C6H5BF4KN
• Molecular Mass: 217.0135128
• Monoisotopic Mass: 217.00882413
• SMILES: n1c(c(ccc1C)[B-](F)(F)F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(nc1F)C)(F)F.[K+]
• InChI: InChI=1S/C6H5BF4N.K/c1-4-2-3-5(6(8)12-4)7(9,10)11;/h2-3H,1H3;/q-1;+1
• InChIKey: CPXSPYVBUBFSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(2-fluoro-6-methylpyridin-3-yl)boranuide
• IUPAC Traditional name: potassium ion trifluoro(2-fluoro-6-methylpyridin-3-yl)boranuide
• Synonyms: Potassium 2-fluoro-6-methylpyridine-3-trifluoroborate

Database IDs

• CAS Number: 1098173-30-8
• PubChem SID: 162084482
• PubChem CID: 46739275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5850992
• LogD (pH = 7.4): 1.5850999
• Log P: 1.5851
• Molar Refractivity: 33.6439 cm^3
• Polarizability: 12.734307 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant