5,7-bis(trifluoromethyl)imidazo[1,2-a]pyrimidine

• ChemBase ID: 97677
• Molecular Formular: C8H3F6N3
• Molecular Mass: 255.1199392
• Monoisotopic Mass: 255.02311643
• SMILES: n1c(C(F)(F)F)cc(n2c1ncc2)C(F)(F)F
• Canonical SMILES: FC(c1nc2nccn2c(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H3F6N3/c9-7(10,11)4-3-5(8(12,13)14)17-2-1-15-6(17)16-4/h1-3H
• InChIKey: VMWWNZXOUYSVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-bis(trifluoromethyl)imidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 5,7-bis(trifluoromethyl)imidazo[1,2-a]pyrimidine
• Synonyms: 5,7-Bis(trifluoromethyl)imidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 1027511-38-1
• PubChem SID: 162084262
• PubChem CID: 45073323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8665183
• LogD (pH = 7.4): 1.868814
• Log P: 1.8688433
• Molar Refractivity: 46.2425 cm^3
• Polarizability: 15.529512 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant