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

• ChemBase ID: 814038
• Molecular Formular: C6H4BrF3N2
• Molecular Mass: 241.0085696
• Monoisotopic Mass: 239.9509948
• SMILES: n1cc(c(cc1C(F)(F)F)Br)N
• Canonical SMILES: Nc1cnc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C6H4BrF3N2/c7-3-1-5(6(8,9)10)12-2-4(3)11/h1-2H,11H2
• InChIKey: XGFNZCDXOQIFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-(trifluoromethyl)pyridin-3-amine
• IUPAC Traditional name: 4-bromo-6-(trifluoromethyl)pyridin-3-amine
• Synonyms: 4-bromo-6-(trifluoromethyl)pyridin-3-amine

Database IDs

• CAS Number: 1196152-12-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9590911
• LogD (pH = 7.4): 1.9590988
• Log P: 1.9590988
• Molar Refractivity: 41.826 cm^3
• Polarizability: 15.120168 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%