5-bromo-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 288065
• Molecular Formular: C5H2BrF3N2
• Molecular Mass: 226.9819896
• Monoisotopic Mass: 225.93534473
• SMILES: FC(c1ncncc1Br)(F)F
• Canonical SMILES: Brc1cncnc1C(F)(F)F
• InChI: InChI=1S/C5H2BrF3N2/c6-3-1-10-2-11-4(3)5(7,8)9/h1-2H
• InChIKey: XQBMNXRFVINPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 785777-88-0
• PubChem SID: 180673596
• PubChem CID: 11160494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0821853
• LogD (pH = 7.4): 2.082187
• Log P: 2.082187
• Molar Refractivity: 35.9468 cm^3
• Polarizability: 13.254254 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%