2-chloro-N'-[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]acetohydrazide

• ChemBase ID: 95423
• Molecular Formular: C9H6Cl2F3N3O2
• Molecular Mass: 316.0640496
• Monoisotopic Mass: 314.97891647
• SMILES: n1cc(cc(c1C(=O)NNC(=O)CCl)Cl)C(F)(F)F
• Canonical SMILES: ClCC(=O)NNC(=O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H6Cl2F3N3O2/c10-2-6(18)16-17-8(19)7-5(11)1-4(3-15-7)9(12,13)14/h1,3H,2H2,(H,16,18)(H,17,19)
• InChIKey: JJSPQDXZKCOMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]acetohydrazide
• Synonyms: N'2-(2-chloroacetyl)-3-chloro-5-(trifluoromethyl)pyridine-2-carbohydrazide

Database IDs

• MDL Number: MFCD00208739
• PubChem SID: 162082072
• PubChem CID: 2779742

CALCULATED PROPERTIES

• Acid pKa: 5.2488737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0577357
• LogD (pH = 7.4): 0.5019423
• Log P: 1.4218516
• Molar Refractivity: 61.0051 cm^3
• Polarizability: 22.665346 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true