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

• ChemBase ID: 98838
• Molecular Formular: C5HBrClF3N2
• Molecular Mass: 261.4270496
• Monoisotopic Mass: 259.89637238
• SMILES: n1c(nc(c(c1)Cl)C(F)(F)F)Br
• Canonical SMILES: Brc1ncc(c(n1)C(F)(F)F)Cl
• InChI: InChI=1S/C5HBrClF3N2/c6-4-11-1-2(7)3(12-4)5(8,9)10/h1H
• InChIKey: GEQXNSUVYCBSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105270
• PubChem CID: 51342038

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.976082
• LogD (pH = 7.4): 2.976082
• Log P: 2.976082
• Molar Refractivity: 41.2263 cm^3
• Polarizability: 15.396915 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive