4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde

• ChemBase ID: 33485
• Molecular Formular: C14H14FN3O3
• Molecular Mass: 291.2776632
• Monoisotopic Mass: 291.10191954
• SMILES: c1(nc(on1)CN1CCOCC1)c1c(ccc(c1)C=O)F
• Canonical SMILES: O=Cc1ccc(c(c1)c1noc(n1)CN1CCOCC1)F
• InChI: InChI=1S/C14H14FN3O3/c15-12-2-1-10(9-19)7-11(12)14-16-13(21-17-14)8-18-3-5-20-6-4-18/h1-2,7,9H,3-6,8H2
• InChIKey: SYCRKWQCTSOLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
• IUPAC Traditional name: 4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
• Synonyms: 4-Fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde

Database IDs

• MDL Number: MFCD12026826
• PubChem SID: 160996792
• PubChem CID: 25219239

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7675564
• LogD (pH = 7.4): 1.8089333
• Log P: 1.8094872
• Molar Refractivity: 85.8298 cm^3
• Polarizability: 28.055275 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false