5-fluoro-2-nitro-N-(propan-2-yl)aniline

• ChemBase ID: 277449
• Molecular Formular: C9H11FN2O2
• Molecular Mass: 198.1942432
• Monoisotopic Mass: 198.08045582
• SMILES: [N+](=O)(c1c(NC(C)C)cc(cc1)F)[O-]
• Canonical SMILES: CC(Nc1cc(F)ccc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H11FN2O2/c1-6(2)11-8-5-7(10)3-4-9(8)12(13)14/h3-6,11H,1-2H3
• InChIKey: WNHWAHLPBFAQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitro-N-(propan-2-yl)aniline
• IUPAC Traditional name: 5-fluoro-N-isopropyl-2-nitroaniline
• Synonyms: 5-fluoro-2-nitro-N-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD16744202
• PubChem SID: 164333359
• PubChem CID: 10631807

CALCULATED PROPERTIES

• Acid pKa: 14.044503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9520931
• LogD (pH = 7.4): 2.952093
• Log P: 2.9520931
• Molar Refractivity: 52.9603 cm^3
• Polarizability: 18.600985 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 3.269

Product Information

• Purity: 95%