4-bromo-5-fluoro-2-nitro-N-(propan-2-yl)aniline

• ChemBase ID: 290498
• Molecular Formular: C9H10BrFN2O2
• Molecular Mass: 277.0903032
• Monoisotopic Mass: 275.99096779
• SMILES: O=[N+](c1cc(Br)c(F)cc1NC(C)C)[O-]
• Canonical SMILES: CC(Nc1cc(F)c(cc1[N+](=O)[O-])Br)C
• InChI: InChI=1S/C9H10BrFN2O2/c1-5(2)12-8-4-7(11)6(10)3-9(8)13(14)15/h3-5,12H,1-2H3
• InChIKey: BPXMIORTUXUUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-fluoro-2-nitro-N-(propan-2-yl)aniline
• IUPAC Traditional name: 4-bromo-5-fluoro-N-isopropyl-2-nitroaniline
• Synonyms: 4-Bromo-5-fluoro-N-isopropyl-2-nitroaniline

Database IDs

• CAS Number: 1314987-28-4
• PubChem SID: 180676029
• PubChem CID: 54759062

CALCULATED PROPERTIES

• Acid pKa: 13.3614235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7208457
• LogD (pH = 7.4): 3.7208452
• Log P: 3.7208457
• Molar Refractivity: 59.5789 cm^3
• Polarizability: 21.625727 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%