2-chloro-N'-[2-(trifluoromethoxy)benzoyl]pyridine-4-carbohydrazide

• ChemBase ID: 96699
• Molecular Formular: C14H9ClF3N3O3
• Molecular Mass: 359.6877696
• Monoisotopic Mass: 359.0284535
• SMILES: O(c1ccccc1C(=O)NNC(=O)c1cc(ncc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1nccc(c1)C(=O)NNC(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H9ClF3N3O3/c15-11-7-8(5-6-19-11)12(22)20-21-13(23)9-3-1-2-4-10(9)24-14(16,17)18/h1-7H,(H,20,22)(H,21,23)
• InChIKey: WFEPJDQIOKFYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-[2-(trifluoromethoxy)benzoyl]pyridine-4-carbohydrazide
• IUPAC Traditional name: 2-chloro-N'-[2-(trifluoromethoxy)benzoyl]pyridine-4-carbohydrazide
• Synonyms: N'-(2-chloroisonicotinoyl)-2-(trifluoromethoxy)benzohydrazide

Database IDs

• MDL Number: MFCD02180822
• PubChem SID: 162083348
• PubChem CID: 2781937

CALCULATED PROPERTIES

• Acid pKa: 12.436098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.126272
• LogD (pH = 7.4): 3.1262686
• Log P: 3.1262722
• Molar Refractivity: 75.4523 cm^3
• Polarizability: 28.784073 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true