4-(2,6-difluoro-3-nitrobenzoyl)morpholine

• ChemBase ID: 96599
• Molecular Formular: C11H10F2N2O4
• Molecular Mass: 272.2049064
• Monoisotopic Mass: 272.06086325
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C(=O)N1CCOCC1)F)[O-]
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCOCC1)F)[N+](=O)[O-]
• InChI: InChI=1S/C11H10F2N2O4/c12-7-1-2-8(15(17)18)10(13)9(7)11(16)14-3-5-19-6-4-14/h1-2H,3-6H2
• InChIKey: KRZCXYNWMQWJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-difluoro-3-nitrobenzoyl)morpholine
• IUPAC Traditional name: 4-(2,6-difluoro-3-nitrobenzoyl)morpholine
• Synonyms: (2,6-difluoro-3-nitrophenyl)(morpholino)methanone

Database IDs

• MDL Number: MFCD01567176
• PubChem SID: 162083248
• PubChem CID: 2781778

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2781259
• LogD (pH = 7.4): 1.2781259
• Log P: 1.2781259
• Molar Refractivity: 61.7618 cm^3
• Polarizability: 22.103056 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true