5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

• ChemBase ID: 283179
• Molecular Formular: C5H4ClF3N2O
• Molecular Mass: 200.5462696
• Monoisotopic Mass: 199.9964251
• SMILES: n1c(noc1CCl)CC(F)(F)F
• Canonical SMILES: ClCc1onc(n1)CC(F)(F)F
• InChI: InChI=1S/C5H4ClF3N2O/c6-2-4-10-3(11-12-4)1-5(7,8)9/h1-2H2
• InChIKey: MXDUEINIDPAOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD14656903
• PubChem SID: 180668710
• PubChem CID: 54595654

CALCULATED PROPERTIES

• Polarizability: 12.710947 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.118307
• LogD (pH = 7.4): 2.118307
• Log P: 2.118307
• Molar Refractivity: 36.0518 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.798

Product Information

• Purity: 95%