5-bromo-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

• ChemBase ID: 812606
• Molecular Formular: C11H7BrF3N3O
• Molecular Mass: 334.0919896
• Monoisotopic Mass: 332.97245852
• SMILES: N(c1ccc(cc1)OC(F)(F)F)c1ncc(cn1)Br
• Canonical SMILES: FC(Oc1ccc(cc1)Nc1ncc(cn1)Br)(F)F
• InChI: InChI=1S/C11H7BrF3N3O/c12-7-5-16-10(17-6-7)18-8-1-3-9(4-2-8)19-11(13,14)15/h1-6H,(H,16,17,18)
• InChIKey: WGGRFKRIUUIFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
• Synonyms: (5-BROMO-PYRIMIDIN-2-YL)-(4-TRIFLUOROMETHOXY-PHENYL)-AMINE

CALCULATED PROPERTIES

• Acid pKa: 13.426596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3682923
• LogD (pH = 7.4): 4.368311
• Log P: 4.3683114
• Molar Refractivity: 61.8476 cm^3
• Polarizability: 24.29643 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%