2,5-dibromo-3,4,6-trifluoroaniline

• ChemBase ID: 100389
• Molecular Formular: C6H2Br2F3N
• Molecular Mass: 304.8899896
• Monoisotopic Mass: 302.85060773
• SMILES: Nc1c(c(c(c(c1F)Br)F)F)Br
• Canonical SMILES: Brc1c(N)c(F)c(c(c1F)F)Br
• InChI: InChI=1S/C6H2Br2F3N/c7-1-3(9)4(10)2(8)6(12)5(1)11/h12H2
• InChIKey: UFQLBRXRLSVXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-3,4,6-trifluoroaniline
• IUPAC Traditional name: 2,5-dibromo-3,4,6-trifluoroaniline
• Synonyms: 2,5-Dibromo-3,4,6-trifluoroaniline

Database IDs

• MDL Number: MFCD01862003
• PubChem SID: 162087440
• PubChem CID: 2773993

CALCULATED PROPERTIES

• Acid pKa: 15.309508
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1099303
• LogD (pH = 7.4): 3.109931
• Log P: 3.109931
• Molar Refractivity: 46.6532 cm^3
• Polarizability: 17.310888 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant