5-fluoro-2-nitro-N-propylaniline

• ChemBase ID: 271860
• Molecular Formular: C9H11FN2O2
• Molecular Mass: 198.1942432
• Monoisotopic Mass: 198.08045582
• SMILES: [N+](=O)(c1c(cc(cc1)F)NCCC)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1NCCC)F
• InChI: InChI=1S/C9H11FN2O2/c1-2-5-11-8-6-7(10)3-4-9(8)12(13)14/h3-4,6,11H,2,5H2,1H3
• InChIKey: YDBGMWGWMVRJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitro-N-propylaniline
• IUPAC Traditional name: 5-fluoro-2-nitro-N-propylaniline
• Synonyms: 5-fluoro-2-nitro-N-propylaniline

Database IDs

• MDL Number: MFCD16744200
• PubChem SID: 164327770
• PubChem CID: 50987928

CALCULATED PROPERTIES

• Acid pKa: 12.686459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0580404
• LogD (pH = 7.4): 3.0580404
• Log P: 3.0580404
• Molar Refractivity: 53.0655 cm^3
• Polarizability: 18.6011 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 3.489

Product Information

• Purity: 95%