3-bromo-N-tert-butyl-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 290294
• Molecular Formular: C10H12BrF3N2
• Molecular Mass: 297.1148896
• Monoisotopic Mass: 296.01359505
• SMILES: FC(c1cnc(NC(C)(C)C)c(Br)c1)(F)F
• Canonical SMILES: Brc1cc(cnc1NC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C10H12BrF3N2/c1-9(2,3)16-8-7(11)4-6(5-15-8)10(12,13)14/h4-5H,1-3H3,(H,15,16)
• InChIKey: ZVWGZFFDFKLWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-tert-butyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-bromo-N-tert-butyl-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-Bromo-N-(tert-butyl)-5-(trifluoromethyl)pyridin-2-amine

Database IDs

• CAS Number: 1280786-64-2
• PubChem SID: 180675825
• PubChem CID: 53217458

CALCULATED PROPERTIES

• Acid pKa: 18.563847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5152705
• LogD (pH = 7.4): 3.5232668
• Log P: 3.5233698
• Molar Refractivity: 61.8105 cm^3
• Polarizability: 22.150566 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%