4-fluoro-N-[2-(3-methylphenoxy)ethyl]-2-nitroaniline

• ChemBase ID: 249010
• Molecular Formular: C15H15FN2O3
• Molecular Mass: 290.2896032
• Monoisotopic Mass: 290.10667057
• SMILES: [N+](=O)(c1cc(ccc1NCCOc1cc(ccc1)C)F)[O-]
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])NCCOc1cccc(c1)C
• InChI: InChI=1S/C15H15FN2O3/c1-11-3-2-4-13(9-11)21-8-7-17-14-6-5-12(16)10-15(14)18(19)20/h2-6,9-10,17H,7-8H2,1H3
• InChIKey: RXZKSJMHEZAWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[2-(3-methylphenoxy)ethyl]-2-nitroaniline
• IUPAC Traditional name: 4-fluoro-N-[2-(3-methylphenoxy)ethyl]-2-nitroaniline
• Synonyms: 4-fluoro-N-[2-(3-methylphenoxy)ethyl]-2-nitroaniline

Database IDs

• PubChem SID: 164304920
• PubChem CID: 71758634

CALCULATED PROPERTIES

• Acid pKa: 12.481743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.336181
• LogD (pH = 7.4): 4.336181
• Log P: 4.336181
• Molar Refractivity: 79.3863 cm^3
• Polarizability: 28.751541 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.723

Product Information

• Purity: 95%