3-bromo-6-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 290360
• Molecular Formular: C6H4BrF3N2
• Molecular Mass: 241.0085696
• Monoisotopic Mass: 239.9509948
• SMILES: Nc1nc(C(F)(F)F)ccc1Br
• Canonical SMILES: Brc1ccc(nc1N)C(F)(F)F
• InChI: InChI=1S/C6H4BrF3N2/c7-3-1-2-4(6(8,9)10)12-5(3)11/h1-2H,(H2,11,12)
• InChIKey: PNTYGOBZCMESJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-bromo-6-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-Bromo-6-(trifluoromethyl)pyridin-2-amine

Database IDs

• CAS Number: 1214361-39-3
• PubChem SID: 180675891
• PubChem CID: 54758835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5535078
• LogD (pH = 7.4): 2.5535557
• Log P: 2.5535564
• Molar Refractivity: 42.1395 cm^3
• Polarizability: 15.12373 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%