6-(trifluoromethyl)pyridine-3-carbohydrazide

• ChemBase ID: 10080
• Molecular Formular: C7H6F3N3O
• Molecular Mass: 205.1372496
• Monoisotopic Mass: 205.04629649
• SMILES: c1c(ncc(c1)C(=O)NN)C(F)(F)F
• Canonical SMILES: NNC(=O)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H6F3N3O/c8-7(9,10)5-2-1-4(3-12-5)6(14)13-11/h1-3H,11H2,(H,13,14)
• InChIKey: BZUUTXAGAJENNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-3-carbohydrazide
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-3-carbohydrazide
• Synonyms: 6-(Trifluoromethyl)nicotinic hydrazide; 2-(Trifluoromethyl)pyridine-5-carboxylic acid hydrazide; 6-(Trifluoromethyl)nicotinic acid hydrazide

Database IDs

• CAS Number: 386715-32-8
• MDL Number: MFCD01862651
• PubChem SID: 160973387
• PubChem CID: 2777553

CALCULATED PROPERTIES

• Acid pKa: 13.104112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5727032
• LogD (pH = 7.4): 0.5734268
• Log P: 0.5734368
• Molar Refractivity: 43.0653 cm^3
• Polarizability: 15.129419 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-131°C; 129-131°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false