4-(trifluoromethyl)pyridine-3-carbohydrazide

• ChemBase ID: 100735
• Molecular Formular: C7H6F3N3O
• Molecular Mass: 205.1372496
• Monoisotopic Mass: 205.04629649
• SMILES: n1cc(c(cc1)C(F)(F)F)C(=O)NN
• Canonical SMILES: NNC(=O)c1cnccc1C(F)(F)F
• InChI: InChI=1S/C7H6F3N3O/c8-7(9,10)5-1-2-12-3-4(5)6(14)13-11/h1-3H,11H2,(H,13,14)
• InChIKey: FWQRJTGWIXTZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridine-3-carbohydrazide
• IUPAC Traditional name: 4-(trifluoromethyl)pyridine-3-carbohydrazide
• Synonyms: 4-(Trifluoromethyl)nicotinic hydrazide; 4-(Trifluoromethyl)pyridine-3-carboxylic acid hydrazide 95+%

Database IDs

• CAS Number: 175204-84-9
• MDL Number: MFCD00101567
• PubChem SID: 162087760
• PubChem CID: 2777767

CALCULATED PROPERTIES

• Acid pKa: 12.482788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1868582
• LogD (pH = 7.4): 0.18757403
• Log P: 0.18758647
• Molar Refractivity: 43.4373 cm^3
• Polarizability: 15.126731 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-161°C

Safety Information

• Storage Warning: Irritant