2-(4-fluorobenzoyl)-6-nitro-1-benzofuran-3-amine

• ChemBase ID: 97272
• Molecular Formular: C15H9FN2O4
• Molecular Mass: 300.2413632
• Monoisotopic Mass: 300.054635
• SMILES: o1c2c(ccc(c2)[N+](=O)[O-])c(c1C(=O)c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1oc2c(c1N)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C15H9FN2O4/c16-9-3-1-8(2-4-9)14(19)15-13(17)11-6-5-10(18(20)21)7-12(11)22-15/h1-7H,17H2
• InChIKey: HHCJRBNMQMQWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzoyl)-6-nitro-1-benzofuran-3-amine
• IUPAC Traditional name: 2-(4-fluorobenzoyl)-6-nitro-1-benzofuran-3-amine
• Synonyms: (3-Amino-6-nitro-1-benzofuran-2-yl)(4-fluorophenyl)methanone

Database IDs

• MDL Number: MFCD08059537
• PubChem SID: 162083883
• PubChem CID: 26985832

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4154835
• LogD (pH = 7.4): 3.4154835
• Log P: 3.4154835
• Molar Refractivity: 77.5936 cm^3
• Polarizability: 29.069683 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant