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

• ChemBase ID: 28382
• Molecular Formular: C13H13F3N4
• Molecular Mass: 282.2643296
• Monoisotopic Mass: 282.1092311
• SMILES: C(c1nc(nc(c1)c1ccc(cc1)CC)NN)(F)(F)F
• Canonical SMILES: CCc1ccc(cc1)c1nc(NN)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4/c1-2-8-3-5-9(6-4-8)10-7-11(13(14,15)16)19-12(18-10)20-17/h3-7H,2,17H2,1H3,(H,18,19,20)
• InChIKey: IMPOJGYUMUMQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylphenyl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(4-ethylphenyl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-(4-Ethylphenyl)-2-hydrazino-6-(trifluoromethyl)-pyrimidine

Database IDs

• MDL Number: MFCD05861706
• PubChem SID: 160991689
• PubChem CID: 7018670

CALCULATED PROPERTIES

• Acid pKa: 15.026147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.339787
• LogD (pH = 7.4): 4.3647747
• Log P: 4.3749285
• Molar Refractivity: 72.3831 cm^3
• Polarizability: 26.64935 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false