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

• ChemBase ID: 814109
• Molecular Formular: C6H4BrF3N2
• Molecular Mass: 241.0085696
• Monoisotopic Mass: 239.9509948
• SMILES: n1c(cc(cc1C(F)(F)F)Br)N
• Canonical SMILES: Brc1cc(N)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H4BrF3N2/c7-3-1-4(6(8,9)10)12-5(11)2-3/h1-2H,(H2,11,12)
• InChIKey: HAHXGHOCCWZKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 4-bromo-6-(trifluoromethyl)pyridin-2-amine
• Synonyms: 4-bromo-6-(trifluoromethyl)pyridin-2-amine

Database IDs

• CAS Number: 1196147-49-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5534098
• LogD (pH = 7.4): 2.5535545
• Log P: 2.5535564
• Molar Refractivity: 42.1395 cm^3
• Polarizability: 15.116126 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%