3-(4-fluorophenyl)-2-(pyridin-2-yl)oxirane-2-carboxamide

• ChemBase ID: 96013
• Molecular Formular: C14H11FN2O2
• Molecular Mass: 258.2477432
• Monoisotopic Mass: 258.08045582
• SMILES: O1C(C1c1ccc(cc1)F)(c1ccccn1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)C1OC1(C(=O)N)c1ccccn1
• InChI: InChI=1S/C14H11FN2O2/c15-10-6-4-9(5-7-10)12-14(19-12,13(16)18)11-3-1-2-8-17-11/h1-8,12H,(H2,16,18)
• InChIKey: SXXUZNQDFMJVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-(pyridin-2-yl)oxirane-2-carboxamide
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-(pyridin-2-yl)oxirane-2-carboxamide
• Synonyms: 3-(4-fluorophenyl)-2-(2-pyridyl)oxirane-2-carboxamide

Database IDs

• MDL Number: MFCD00099707
• PubChem SID: 162082662
• PubChem CID: 2780825

CALCULATED PROPERTIES

• Acid pKa: 14.202844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7291342
• LogD (pH = 7.4): 1.7315419
• Log P: 1.7315725
• Molar Refractivity: 65.2432 cm^3
• Polarizability: 25.405148 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true