(E)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide

• ChemBase ID: 124885
• Molecular Formular: C13H10F3N3O2
• Molecular Mass: 297.2326096
• Monoisotopic Mass: 297.07251124
• SMILES: C(c1cnc(Oc2ccc(/C(=N\O)/N)cc2)cc1)(F)(F)F
• Canonical SMILES: O/N=C(\c1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)/N
• InChI: InChI=1S/C13H10F3N3O2/c14-13(15,16)9-3-6-11(18-7-9)21-10-4-1-8(2-5-10)12(17)19-20/h1-7,20H,(H2,17,19)
• InChIKey: RHAVFJMKHOLIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide
• Synonyms: (E)-N'-hydroxy-4-((5-(trifluoromethyl)pyridin-2-yl)oxy)benzimidamide

Database IDs

• PubChem SID: 162219238
• PubChem CID: 5709632

CALCULATED PROPERTIES

• Acid pKa: 9.092448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4876986
• LogD (pH = 7.4): 2.6321676
• Log P: 2.6454532
• Molar Refractivity: 69.4513 cm^3
• Polarizability: 25.346537 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true