2-hydrazinyl-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 28381
• Molecular Formular: C6H7F3N4
• Molecular Mass: 192.1417896
• Monoisotopic Mass: 192.0622809
• SMILES: C(c1nc(nc(c1)C)NN)(F)(F)F
• Canonical SMILES: NNc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C6H7F3N4/c1-3-2-4(6(7,8)9)12-5(11-3)13-10/h2H,10H2,1H3,(H,11,12,13)
• InChIKey: JDRUGMLGGKVKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-hydrazinyl-4-methyl-6-(trifluoromethyl)pyrimidine
• Synonyms: 2-Hydrazino-4-methyl-6-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD05861708
• PubChem SID: 160991688
• PubChem CID: 7018672

CALCULATED PROPERTIES

• Acid pKa: 15.242106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2776737
• LogD (pH = 7.4): 1.5058908
• Log P: 1.515233
• Molar Refractivity: 42.5682 cm^3
• Polarizability: 14.272861 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false