3-bromo-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine

• ChemBase ID: 66836
• Molecular Formular: C7H3BrF3N3
• Molecular Mass: 266.0180296
• Monoisotopic Mass: 264.94624377
• SMILES: c12nc(ccn1c(cn2)Br)C(F)(F)F
• Canonical SMILES: Brc1cnc2n1ccc(n2)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3N3/c8-5-3-12-6-13-4(7(9,10)11)1-2-14(5)6/h1-3H
• InChIKey: KNZLHVPYMPIRLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 3-bromo-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
• Synonyms: 3-Bromo-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine; 3-Bromo-7-(trifluoromethyl)-imidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 375857-65-1
• MDL Number: MFCD08234995
• PubChem SID: 162032572
• PubChem CID: 11391462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5398747
• LogD (pH = 7.4): 1.540099
• Log P: 1.5401019
• Molar Refractivity: 47.7961 cm^3
• Polarizability: 17.024143 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%