N-ethyl-4-fluoro-2-nitroaniline

• ChemBase ID: 99081
• Molecular Formular: C8H9FN2O2
• Molecular Mass: 184.1676632
• Monoisotopic Mass: 184.06480576
• SMILES: N(c1c(cc(cc1)F)[N+](=O)[O-])CC
• Canonical SMILES: CCNc1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C8H9FN2O2/c1-2-10-7-4-3-6(9)5-8(7)11(12)13/h3-5,10H,2H2,1H3
• InChIKey: UKKBDDJKKGVRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-fluoro-2-nitroaniline
• IUPAC Traditional name: N-ethyl-4-fluoro-2-nitroaniline
• Synonyms: N-Ethyl-4-fluoro-2-nitroaniline

Database IDs

• MDL Number: MFCD00798367
• PubChem SID: 162085378
• PubChem CID: 289316

CALCULATED PROPERTIES

• Acid pKa: 14.2357435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5355175
• LogD (pH = 7.4): 2.535518
• Log P: 2.535518
• Molar Refractivity: 48.5415 cm^3
• Polarizability: 16.783346 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant