2-hydrazinyl-3-nitro-5-(trifluoromethyl)pyridine

• ChemBase ID: 96159
• Molecular Formular: C6H5F3N4O2
• Molecular Mass: 222.1247096
• Monoisotopic Mass: 222.03646008
• SMILES: [N+](=O)(c1cc(cnc1NN)C(F)(F)F)[O-]
• Canonical SMILES: NNc1ncc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C6H5F3N4O2/c7-6(8,9)3-1-4(13(14)15)5(12-10)11-2-3/h1-2H,10H2,(H,11,12)
• InChIKey: CUUQSZLMISKOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-3-nitro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-hydrazinyl-3-nitro-5-(trifluoromethyl)pyridine
• Synonyms: 2-hydrazino-3-nitro-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD01566807
• PubChem SID: 162082808
• PubChem CID: 3271419

CALCULATED PROPERTIES

• Acid pKa: 15.106458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1627781
• LogD (pH = 7.4): 2.1706285
• Log P: 2.2095063
• Molar Refractivity: 47.2197 cm^3
• Polarizability: 15.499484 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true