4-(3,4-dichlorophenyl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 28379
• Molecular Formular: C11H7Cl2F3N4
• Molecular Mass: 323.1012896
• Monoisotopic Mass: 321.99998626
• SMILES: C(c1nc(nc(c1)c1cc(c(cc1)Cl)Cl)NN)(F)(F)F
• Canonical SMILES: NNc1nc(cc(n1)C(F)(F)F)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H7Cl2F3N4/c12-6-2-1-5(3-7(6)13)8-4-9(11(14,15)16)19-10(18-8)20-17/h1-4H,17H2,(H,18,19,20)
• InChIKey: OCIWSXCVJKIAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(3,4-dichlorophenyl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-(3,4-Dichlorophenyl)-2-hydrazino-6-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD05861712
• PubChem SID: 160991686
• PubChem CID: 7018677

CALCULATED PROPERTIES

• Acid pKa: 15.019049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5954185
• LogD (pH = 7.4): 4.6147537
• Log P: 4.625028
• Molar Refractivity: 72.3505 cm^3
• Polarizability: 27.040873 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false