N-tert-butyl-5-fluoro-2-nitroaniline

• ChemBase ID: 290481
• Molecular Formular: C10H13FN2O2
• Molecular Mass: 212.2208232
• Monoisotopic Mass: 212.09610589
• SMILES: O=[N+](c1ccc(F)cc1NC(C)(C)C)[O-]
• Canonical SMILES: CC(Nc1cc(F)ccc1[N+](=O)[O-])(C)C
• InChI: InChI=1S/C10H13FN2O2/c1-10(2,3)12-8-6-7(11)4-5-9(8)13(14)15/h4-6,12H,1-3H3
• InChIKey: PDPODKJJJYTBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-5-fluoro-2-nitroaniline
• IUPAC Traditional name: N-tert-butyl-5-fluoro-2-nitroaniline
• Synonyms: N-(tert-Butyl)-5-fluoro-2-nitroaniline

Database IDs

• CAS Number: 1133115-34-0
• PubChem SID: 180676012
• PubChem CID: 46739403

CALCULATED PROPERTIES

• Acid pKa: 13.018877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2326696
• LogD (pH = 7.4): 3.2326686
• Log P: 3.2326698
• Molar Refractivity: 56.5943 cm^3
• Polarizability: 20.423279 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%