4-chloro-2-fluoro-5-nitroaniline

• ChemBase ID: 180096
• Molecular Formular: C6H4ClFN2O2
• Molecular Mass: 190.5595632
• Monoisotopic Mass: 189.99453328
• SMILES: Nc1c(cc(c(c1)[N+](=O)[O-])Cl)F
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(cc1Cl)F
• InChI: InChI=1S/C6H4ClFN2O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,9H2
• InChIKey: WRULFQRXGSSDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-5-nitroaniline
• IUPAC Traditional name: 4-chloro-2-fluoro-5-nitroaniline
• Synonyms: 4-Chloro-2-fluoro-5-nitroaniline

Database IDs

• CAS Number: 86988-02-5
• PubChem SID: 164236006
• PubChem CID: 13753061

CALCULATED PROPERTIES

• Acid pKa: 16.965109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8310492
• LogD (pH = 7.4): 1.8310506
• Log P: 1.8310506
• Molar Refractivity: 43.1043 cm^3
• Polarizability: 15.1766815 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true