N-(5-amino-2-fluorophenyl)oxolane-2-carboxamide

• ChemBase ID: 45529
• Molecular Formular: C11H13FN2O2
• Molecular Mass: 224.2315232
• Monoisotopic Mass: 224.09610589
• SMILES: C(=O)(Nc1cc(N)ccc1F)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1cc(N)ccc1F
• InChI: InChI=1S/C11H13FN2O2/c12-8-4-3-7(13)6-9(8)14-11(15)10-2-1-5-16-10/h3-4,6,10H,1-2,5,13H2,(H,14,15)
• InChIKey: UHQFRBJMJQVESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)oxolane-2-carboxamide
• Synonyms: N-(5-Amino-2-fluorophenyl)tetrahydro-2-furancarboxamide

Database IDs

• MDL Number: MFCD09050471
• PubChem SID: 162050292
• PubChem CID: 16777997

CALCULATED PROPERTIES

• Acid pKa: 11.1068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.96366197
• LogD (pH = 7.4): 0.9682238
• Log P: 0.96836436
• Molar Refractivity: 59.5775 cm^3
• Polarizability: 21.570574 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false