2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline

• ChemBase ID: 278041
• Molecular Formular: C11H13FN2O3
• Molecular Mass: 240.2309232
• Monoisotopic Mass: 240.09102051
• SMILES: [N+](=O)(c1cc(c(NCC2OCCC2)cc1)F)[O-]
• Canonical SMILES: Fc1cc(ccc1NCC1CCCO1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13FN2O3/c12-10-6-8(14(15)16)3-4-11(10)13-7-9-2-1-5-17-9/h3-4,6,9,13H,1-2,5,7H2
• InChIKey: OMBAIUNBSJSENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline
• IUPAC Traditional name: 2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline
• Synonyms: 2-fluoro-4-nitro-N-(oxolan-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD03789069
• PubChem SID: 164333951
• PubChem CID: 2759051

CALCULATED PROPERTIES

• Acid pKa: 11.797902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9472991
• LogD (pH = 7.4): 1.947299
• Log P: 1.9472991
• Molar Refractivity: 62.0476 cm^3
• Polarizability: 22.288366 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.742

Product Information

• Purity: 95%