5-bromo-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 53905
• Molecular Formular: C5H3BrF3N3
• Molecular Mass: 241.9966296
• Monoisotopic Mass: 240.94624377
• SMILES: n1cc(c(nc1N)C(F)(F)F)Br
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C5H3BrF3N3/c6-2-1-11-4(10)12-3(2)5(7,8)9/h1H,(H2,10,11,12)
• InChIKey: FAMGPURZLOTOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: 5-Bromo-4-trifluoromethyl-pyrimidin-2-ylamine; 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine

Database IDs

• CAS Number: 935534-47-7
• MDL Number: MFCD09261254
• PubChem SID: 162058668
• PubChem CID: 45382152

CALCULATED PROPERTIES

• Acid pKa: 15.9924755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9319348
• LogD (pH = 7.4): 1.9320456
• Log P: 1.932047
• Molar Refractivity: 40.5932 cm^3
• Polarizability: 14.426041 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.518

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%