4-bromo-3,5,6-trifluoropyridin-2-amine

• ChemBase ID: 100812
• Molecular Formular: C5H2BrF3N2
• Molecular Mass: 226.9819896
• Monoisotopic Mass: 225.93534473
• SMILES: n1c(c(c(c(c1F)F)Br)F)N
• Canonical SMILES: Fc1c(N)nc(c(c1Br)F)F
• InChI: InChI=1S/C5H2BrF3N2/c6-1-2(7)4(9)11-5(10)3(1)8/h(H2,10,11)
• InChIKey: LGQSFLDSWMSKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5,6-trifluoropyridin-2-amine
• IUPAC Traditional name: 4-bromo-3,5,6-trifluoropyridin-2-amine
• Synonyms: 2-Amino-4-bromo-3,5,6-trifluoropyridine

Database IDs

• CAS Number: 3512-12-7
• MDL Number: MFCD08436087
• PubChem SID: 162087937
• PubChem CID: 23233902

CALCULATED PROPERTIES

• Acid pKa: 17.622244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1118941
• LogD (pH = 7.4): 2.1118941
• Log P: 2.1118941
• Molar Refractivity: 38.2017 cm^3
• Polarizability: 13.330157 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-117°C

Safety Information

• Storage Warning: Toxic