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

• ChemBase ID: 290499
• Molecular Formular: C13H10BrFN2O2
• Molecular Mass: 325.1331032
• Monoisotopic Mass: 323.99096779
• SMILES: O=[N+](c1cc(Br)c(F)cc1NCc1ccccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1NCc1ccccc1)F
• InChI: InChI=1S/C13H10BrFN2O2/c14-10-6-13(17(18)19)12(7-11(10)15)16-8-9-4-2-1-3-5-9/h1-7,16H,8H2
• InChIKey: VYYWWISQACSPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-bromo-5-fluoro-2-nitroaniline
• IUPAC Traditional name: N-benzyl-4-bromo-5-fluoro-2-nitroaniline
• Synonyms: N-Benzyl-4-bromo-5-fluoro-2-nitroaniline

Database IDs

• CAS Number: 1330750-40-7
• PubChem SID: 180676030
• PubChem CID: 54759081

CALCULATED PROPERTIES

• Acid pKa: 12.3800125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6719356
• LogD (pH = 7.4): 4.6719313
• Log P: 4.671936
• Molar Refractivity: 75.0241 cm^3
• Polarizability: 27.366583 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%