N-tert-butyl-2,3-difluoro-6-nitroaniline

• ChemBase ID: 290809
• Molecular Formular: C10H12F2N2O2
• Molecular Mass: 230.2112864
• Monoisotopic Mass: 230.08668407
• SMILES: O=[N+](c1c(c(F)c(F)cc1)NC(C)(C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1NC(C)(C)C)F)F
• InChI: InChI=1S/C10H12F2N2O2/c1-10(2,3)13-9-7(14(15)16)5-4-6(11)8(9)12/h4-5,13H,1-3H3
• InChIKey: QWJMAEKNTLZLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2,3-difluoro-6-nitroaniline
• IUPAC Traditional name: N-tert-butyl-2,3-difluoro-6-nitroaniline
• Synonyms: N-(tert-Butyl)-2,3-difluoro-6-nitroaniline

Database IDs

• CAS Number: 1314985-42-6
• PubChem SID: 180676340
• PubChem CID: 54759078

CALCULATED PROPERTIES

• Acid pKa: 10.680478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3753688
• LogD (pH = 7.4): 3.3751554
• Log P: 3.3753717
• Molar Refractivity: 56.8107 cm^3
• Polarizability: 20.219936 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%