4-fluoro-N,N-dimethyl-2-nitroaniline

• ChemBase ID: 99947
• Molecular Formular: C8H9FN2O2
• Molecular Mass: 184.1676632
• Monoisotopic Mass: 184.06480576
• SMILES: N(c1c(cc(cc1)F)[N+](=O)[O-])(C)C
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C8H9FN2O2/c1-10(2)7-4-3-6(9)5-8(7)11(12)13/h3-5H,1-2H3
• InChIKey: RGCUVPLVTHHXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N,N-dimethyl-2-nitroaniline
• IUPAC Traditional name: 4-fluoro-N,N-dimethyl-2-nitroaniline
• Synonyms: N,N-Dimethyl-4-fluoro-2-nitroaniline

Database IDs

• CAS Number: 69261-01-4
• MDL Number: MFCD04116334
• PubChem SID: 162086193
• PubChem CID: 16440018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1639678
• LogD (pH = 7.4): 2.1639757
• Log P: 2.1639757
• Molar Refractivity: 48.0277 cm^3
• Polarizability: 16.782831 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant