6-chloro-N-(2,4-dichlorophenyl)-N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide

• ChemBase ID: 96162
• Molecular Formular: C13H7Cl3F3N3O
• Molecular Mass: 384.5683896
• Monoisotopic Mass: 382.96067956
• SMILES: N(c1c(cc(cc1)Cl)Cl)/C(=N\O)/c1c(cc(nc1)Cl)C(F)(F)F
• Canonical SMILES: O/N=C(/c1cnc(cc1C(F)(F)F)Cl)\Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H7Cl3F3N3O/c14-6-1-2-10(9(15)3-6)21-12(22-23)7-5-20-11(16)4-8(7)13(17,18)19/h1-5,23H,(H,21,22)
• InChIKey: HVFJAZWCDCCWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2,4-dichlorophenyl)-N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide
• IUPAC Traditional name: 6-chloro-N-(2,4-dichlorophenyl)-N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide
• Synonyms: 6-chloro-N-(2,4-dichlorophenyl)-N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide

Database IDs

• MDL Number: MFCD09998137
• PubChem SID: 162082811
• PubChem CID: 3763047

CALCULATED PROPERTIES

• Acid pKa: 8.35442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7664933
• LogD (pH = 7.4): 4.7215605
• Log P: 4.7670975
• Molar Refractivity: 84.7057 cm^3
• Polarizability: 30.54101 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true