2,5-dibromo-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 98871
• Molecular Formular: C5HBr2F3N2
• Molecular Mass: 305.8780496
• Monoisotopic Mass: 303.8458567
• SMILES: n1c(nc(c(c1)Br)C(F)(F)F)Br
• Canonical SMILES: Brc1ncc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C5HBr2F3N2/c6-2-1-11-4(7)12-3(2)5(8,9)10/h1H
• InChIKey: VBRLEROVGVYLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2,5-dibromo-4-(trifluoromethyl)pyrimidine
• Synonyms: 2,5-Dibromo-4-(trifluoromethyl)pyrimidine

Database IDs

• PubChem SID: 162105240
• PubChem CID: 11255199

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.14079
• LogD (pH = 7.4): 3.14079
• Log P: 3.14079
• Molar Refractivity: 44.0443 cm^3
• Polarizability: 16.636875 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Iritant/Light Sensitive