[5-bromo-2-(trifluoromethyl)pyridin-3-yl]methanamine

• ChemBase ID: 801293
• Molecular Formular: C7H6BrF3N2
• Molecular Mass: 255.0351496
• Monoisotopic Mass: 253.96664486
• SMILES: NCc1c(ncc(c1)Br)C(F)(F)F
• Canonical SMILES: NCc1cc(Br)cnc1C(F)(F)F
• InChI: InChI=1S/C7H6BrF3N2/c8-5-1-4(2-12)6(13-3-5)7(9,10)11/h1,3H,2,12H2
• InChIKey: WGUBRRGQMOXINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-bromo-2-(trifluoromethyl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [5-bromo-2-(trifluoromethyl)pyridin-3-yl]methanamine
• Synonyms: [5-BROMO-2-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9331499
• LogD (pH = 7.4): 0.50311565
• Log P: 1.9137932
• Molar Refractivity: 45.599 cm^3
• Polarizability: 17.170994 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%