6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

• ChemBase ID: 292845
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: O=C(N)c1cnc(OCC(F)(F)F)cc1
• Canonical SMILES: NC(=O)c1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)4-15-6-2-1-5(3-13-6)7(12)14/h1-3H,4H2,(H2,12,14)
• InChIKey: MAPFIQNZBPLDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
• Synonyms: 6-(2,2,2-Trifluoroethoxy)nicotinamide

Database IDs

• CAS Number: 676533-51-0
• PubChem SID: 180678376
• PubChem CID: 2727208

CALCULATED PROPERTIES

• Acid pKa: 13.575662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9980716
• LogD (pH = 7.4): 0.9980961
• Log P: 0.99809617
• Molar Refractivity: 45.2063 cm^3
• Polarizability: 16.282793 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%