2,5-difluoro-4-nitroaniline

• ChemBase ID: 282572
• Molecular Formular: C6H4F2N2O2
• Molecular Mass: 174.1049664
• Monoisotopic Mass: 174.02408382
• SMILES: c1([N+](=O)[O-])cc(c(cc1F)N)F
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(cc1N)F
• InChI: InChI=1S/C6H4F2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2
• InChIKey: IBGGCVMFSJQOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoro-4-nitroaniline
• IUPAC Traditional name: 2,5-difluoro-4-nitroaniline
• Synonyms: 2,5-difluoro-4-nitroaniline

Database IDs

• MDL Number: MFCD11519059
• PubChem SID: 180668103
• PubChem CID: 235930

CALCULATED PROPERTIES

• Acid pKa: 15.382836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.369708
• LogD (pH = 7.4): 1.369708
• Log P: 1.369708
• Molar Refractivity: 38.5159 cm^3
• Polarizability: 13.047541 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.296

Product Information

• Purity: 95%