2-(chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

• ChemBase ID: 803892
• Molecular Formular: C10H6ClF3N2O
• Molecular Mass: 262.6156496
• Monoisotopic Mass: 262.01207516
• SMILES: o1c(nnc1c1cc(ccc1)C(F)(F)F)CCl
• Canonical SMILES: ClCc1nnc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O/c11-5-8-15-16-9(17-8)6-2-1-3-7(4-6)10(12,13)14/h1-4H,5H2
• InChIKey: VZGBTQRFBSMTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
• Synonyms: 2-(CHLOROMETHYL)-5-[3-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOLE

Database IDs

• CAS Number: 944897-58-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5177128
• LogD (pH = 7.4): 2.5177128
• Log P: 2.5177128
• Molar Refractivity: 67.2528 cm^3
• Polarizability: 20.705683 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%