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

• ChemBase ID: 255761
• Molecular Formular: C10H6ClF3N2O
• Molecular Mass: 262.6156496
• Monoisotopic Mass: 262.01207516
• SMILES: c1(nnc(o1)CCl)c1c(C(F)(F)F)cccc1
• Canonical SMILES: ClCc1nnc(o1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O/c11-5-8-15-16-9(17-8)6-3-1-2-4-7(6)10(12,13)14/h1-4H,5H2
• InChIKey: CBHZPVIHOWTJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09052250
• PubChem SID: 164311671
• PubChem CID: 11334525

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: 20.7092 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 2.034

Product Information

• Purity: 95%