4-(4-bromophenyl)-6-(difluoromethyl)-2-hydrazinylpyrimidine

• ChemBase ID: 28371
• Molecular Formular: C11H9BrF2N4
• Molecular Mass: 315.1167664
• Monoisotopic Mass: 313.99786475
• SMILES: c1(nc(cc(n1)c1ccc(cc1)Br)C(F)F)NN
• Canonical SMILES: NNc1nc(cc(n1)c1ccc(cc1)Br)C(F)F
• InChI: InChI=1S/C11H9BrF2N4/c12-7-3-1-6(2-4-7)8-5-9(10(13)14)17-11(16-8)18-15/h1-5,10H,15H2,(H,16,17,18)
• InChIKey: GZEURZBMNYKZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-6-(difluoromethyl)-2-hydrazinylpyrimidine
• IUPAC Traditional name: 4-(4-bromophenyl)-6-(difluoromethyl)-2-hydrazinylpyrimidine
• Synonyms: 4-(4-Bromophenyl)-6-(difluoromethyl)-2-hydrazinopyrimidine

Database IDs

• MDL Number: MFCD05861782
• PubChem SID: 160991678
• PubChem CID: 7018704

CALCULATED PROPERTIES

• Acid pKa: 15.138007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4344122
• LogD (pH = 7.4): 3.4604735
• Log P: 3.4680367
• Molar Refractivity: 69.4923 cm^3
• Polarizability: 26.20412 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