2,6-difluoro-N-(2-nitrophenyl)aniline

• ChemBase ID: 248909
• Molecular Formular: C12H8F2N2O2
• Molecular Mass: 250.2009264
• Monoisotopic Mass: 250.05538395
• SMILES: [N+](=O)(c1c(Nc2c(F)cccc2F)cccc1)[O-]
• Canonical SMILES: Fc1cccc(c1Nc1ccccc1[N+](=O)[O-])F
• InChI: InChI=1S/C12H8F2N2O2/c13-8-4-3-5-9(14)12(8)15-10-6-1-2-7-11(10)16(17)18/h1-7,15H
• InChIKey: SEWMPFVBNMCYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-(2-nitrophenyl)aniline
• IUPAC Traditional name: 2,6-difluoro-N-(2-nitrophenyl)aniline
• Synonyms: 2,6-difluoro-N-(2-nitrophenyl)aniline

Database IDs

• MDL Number: MFCD11865240
• PubChem SID: 164304819
• PubChem CID: 50851131

CALCULATED PROPERTIES

• Acid pKa: 11.559597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.938559
• LogD (pH = 7.4): 4.9385304
• Log P: 4.9385595
• Molar Refractivity: 62.3017 cm^3
• Polarizability: 22.384611 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.59

Product Information

• Purity: 95%