5-bromo-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine

• ChemBase ID: 292201
• Molecular Formular: C6H5BrF3N3
• Molecular Mass: 256.0232096
• Monoisotopic Mass: 254.96189384
• SMILES: FC(F)(F)CNc1ncc(Br)cn1
• Canonical SMILES: FC(CNc1ncc(cn1)Br)(F)F
• InChI: InChI=1S/C6H5BrF3N3/c7-4-1-11-5(12-2-4)13-3-6(8,9)10/h1-2H,3H2,(H,11,12,13)
• InChIKey: XAHKWJXWKQLGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
• Synonyms: 5-Bromo-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine

Database IDs

• CAS Number: 1245563-08-9
• MDL Number: MFCD17015846
• PubChem SID: 180677732
• PubChem CID: 53217417

CALCULATED PROPERTIES

• Acid pKa: 11.503361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9248924
• LogD (pH = 7.4): 1.9251126
• Log P: 1.9251485
• Molar Refractivity: 45.935 cm^3
• Polarizability: 16.15859 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%