3-chloro-N'-[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]benzohydrazide

• ChemBase ID: 96140
• Molecular Formular: C14H8Cl2F3N3O2
• Molecular Mass: 378.1334296
• Monoisotopic Mass: 376.99456653
• SMILES: n1c(cc(c(c1)C(=O)NNC(=O)c1cccc(c1)Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(F)(F)F)C(=O)NNC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C14H8Cl2F3N3O2/c15-8-3-1-2-7(4-8)12(23)21-22-13(24)9-6-20-11(16)5-10(9)14(17,18)19/h1-6H,(H,21,23)(H,22,24)
• InChIKey: PHARWVJVYLEFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N'-[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]benzohydrazide
• IUPAC Traditional name: 3-chloro-N'-[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]benzohydrazide
• Synonyms: 6-chloro-N'-(3-chlorobenzoyl)-4-(trifluoromethyl)nicotinohydrazide

Database IDs

• MDL Number: MFCD01312948
• PubChem SID: 162082789
• PubChem CID: 2781025

CALCULATED PROPERTIES

• Acid pKa: 11.876175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1770532
• LogD (pH = 7.4): 3.1770408
• Log P: 3.1770537
• Molar Refractivity: 83.1605 cm^3
• Polarizability: 29.989864 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true