4-bromo-N-butyl-5-fluoro-2-nitroaniline

• ChemBase ID: 290296
• Molecular Formular: C10H12BrFN2O2
• Molecular Mass: 291.1168832
• Monoisotopic Mass: 290.00661785
• SMILES: O=[N+](c1cc(Br)c(F)cc1NCCCC)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1NCCCC)F
• InChI: InChI=1S/C10H12BrFN2O2/c1-2-3-4-13-9-6-8(12)7(11)5-10(9)14(15)16/h5-6,13H,2-4H2,1H3
• InChIKey: MADGKUFFNLQJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-butyl-5-fluoro-2-nitroaniline
• IUPAC Traditional name: 4-bromo-N-butyl-5-fluoro-2-nitroaniline
• Synonyms: 4-Bromo-N-butyl-5-fluoro-2-nitroaniline

Database IDs

• CAS Number: 1280786-63-1
• PubChem SID: 180675827
• PubChem CID: 53216252

CALCULATED PROPERTIES

• Acid pKa: 13.755796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.271362
• LogD (pH = 7.4): 4.2713614
• Log P: 4.271362
• Molar Refractivity: 64.2851 cm^3
• Polarizability: 23.41871 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%