5-bromo-2-hydrazinyl-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 274882
• Molecular Formular: C5H4BrF3N4
• Molecular Mass: 257.0112696
• Monoisotopic Mass: 255.95714281
• SMILES: c1(C(F)(F)F)nc(ncc1Br)NN
• Canonical SMILES: NNc1ncc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C5H4BrF3N4/c6-2-1-11-4(13-10)12-3(2)5(7,8)9/h1H,10H2,(H,11,12,13)
• InChIKey: ONVDOBADTAZOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydrazinyl-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-hydrazinyl-4-(trifluoromethyl)pyrimidine
• Synonyms: 5-bromo-2-hydrazinyl-4-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD18839011
• PubChem SID: 164330792
• PubChem CID: 11817725

CALCULATED PROPERTIES

• Acid pKa: 14.96111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1333492
• LogD (pH = 7.4): 2.1409287
• Log P: 2.1526155
• Molar Refractivity: 45.5995 cm^3
• Polarizability: 15.8214855 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.971

Product Information

• Purity: 95%