1-(6-bromopyridin-3-yl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 807297
• Molecular Formular: C7H6BrF3N2
• Molecular Mass: 255.0351496
• Monoisotopic Mass: 253.96664486
• SMILES: NC(C(F)(F)F)c1cnc(cc1)Br
• Canonical SMILES: Brc1ccc(cn1)C(C(F)(F)F)N
• InChI: InChI=1S/C7H6BrF3N2/c8-5-2-1-4(3-13-5)6(12)7(9,10)11/h1-3,6H,12H2
• InChIKey: MVEFKSSMIMWNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-bromopyridin-3-yl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: 1-(6-bromopyridin-3-yl)-2,2,2-trifluoroethanamine
• Synonyms: 1-(6-BROMO-PYRIDIN-3-YL)-2,2,2-TRIFLUORO-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8231027
• LogD (pH = 7.4): 1.8698499
• Log P: 1.8704798
• Molar Refractivity: 45.9598 cm^3
• Polarizability: 17.224379 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%