4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 33527
• Molecular Formular: C12H9ClF3N3O2
• Molecular Mass: 319.6669696
• Monoisotopic Mass: 319.03353888
• SMILES: n1c(noc1CCl)c1ccc(C(=O)NCC(F)(F)F)cc1
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C12H9ClF3N3O2/c13-5-9-18-10(19-21-9)7-1-3-8(4-2-7)11(20)17-6-12(14,15)16/h1-4H,5-6H2,(H,17,20)
• InChIKey: AVTLEFQVTONXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 4-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

Database IDs

• MDL Number: MFCD12026847
• PubChem SID: 160996834
• PubChem CID: 25219266

CALCULATED PROPERTIES

• Acid pKa: 14.169291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8946297
• LogD (pH = 7.4): 2.8946297
• Log P: 2.8946297
• Molar Refractivity: 80.7043 cm^3
• Polarizability: 25.486704 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false