5-bromo-3-(2,2,2-trifluoroethoxy)pyrazin-2-amine

• ChemBase ID: 292678
• Molecular Formular: C6H5BrF3N3O
• Molecular Mass: 272.0226096
• Monoisotopic Mass: 270.95680846
• SMILES: Nc1c(OCC(F)(F)F)nc(Br)cn1
• Canonical SMILES: FC(COc1nc(Br)cnc1N)(F)F
• InChI: InChI=1S/C6H5BrF3N3O/c7-3-1-12-4(11)5(13-3)14-2-6(8,9)10/h1H,2H2,(H2,11,12)
• InChIKey: FXSKBBHFAMOJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(2,2,2-trifluoroethoxy)pyrazin-2-amine
• IUPAC Traditional name: 5-bromo-3-(2,2,2-trifluoroethoxy)pyrazin-2-amine
• Synonyms: 5-Bromo-3-(2,2,2-trifluoroethoxy)pyrazin-2-amine

Database IDs

• CAS Number: 947249-22-1
• MDL Number: MFCD16996065
• PubChem SID: 180678209
• PubChem CID: 59251962

CALCULATED PROPERTIES

• Acid pKa: 17.390205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6695789
• LogD (pH = 7.4): 1.6695895
• Log P: 1.6695896
• Molar Refractivity: 47.4499 cm^3
• Polarizability: 17.013172 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%