N-(2,6-dichloropyridine-4-carboximidoyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 96692
• Molecular Formular: C14H8Cl2F3N3O
• Molecular Mass: 362.1340296
• Monoisotopic Mass: 360.99965191
• SMILES: N(C(=N)c1cc(nc(c1)Cl)Cl)C(=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=N)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8Cl2F3N3O/c15-10-5-8(6-11(16)21-10)12(20)22-13(23)7-2-1-3-9(4-7)14(17,18)19/h1-6H,(H2,20,22,23)
• InChIKey: GFOGLJXOJKHOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichloropyridine-4-carboximidoyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2,6-dichloropyridine-4-carboximidoyl)-3-(trifluoromethyl)benzamide
• Synonyms: N1-[(2,6-dichloro-4-pyridyl)(imino)methyl]-3-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD00221284
• PubChem SID: 162083341
• PubChem CID: 2781924

CALCULATED PROPERTIES

• Acid pKa: 12.124319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9875093
• LogD (pH = 7.4): 3.9879372
• Log P: 3.98795
• Molar Refractivity: 93.3938 cm^3
• Polarizability: 29.629055 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true