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

• ChemBase ID: 98222
• Molecular Formular: C9H11FN2O2
• Molecular Mass: 198.1942432
• Monoisotopic Mass: 198.08045582
• SMILES: N(c1c(cc(cc1)F)[N+](=O)[O-])C(C)C
• Canonical SMILES: CC(Nc1ccc(cc1[N+](=O)[O-])F)C
• InChI: InChI=1S/C9H11FN2O2/c1-6(2)11-8-4-3-7(10)5-9(8)12(13)14/h3-6,11H,1-2H3
• InChIKey: AOCNMSQFQYZNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-nitro-N-(propan-2-yl)aniline
• IUPAC Traditional name: 4-fluoro-N-isopropyl-2-nitroaniline
• Synonyms: 4-fluoro-2-nitro-N-(propan-2-yl)aniline; N-Isopropyl-4-fluoro-2-nitroaniline

Database IDs

• MDL Number: MFCD00798379
• PubChem SID: 162084674
• PubChem CID: 2775219

CALCULATED PROPERTIES

• Acid pKa: 13.555936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9520922
• LogD (pH = 7.4): 2.9520931
• Log P: 2.9520931
• Molar Refractivity: 52.9603 cm^3
• Polarizability: 18.60153 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.269

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%