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

• ChemBase ID: 238776
• Molecular Formular: C9H4ClF3N2O
• Molecular Mass: 248.5890696
• Monoisotopic Mass: 247.9964251
• SMILES: n1c(noc1CCl)c1cc(c(c(c1)F)F)F
• Canonical SMILES: ClCc1onc(n1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C9H4ClF3N2O/c10-3-7-14-9(15-16-7)4-1-5(11)8(13)6(12)2-4/h1-2H,3H2
• InChIKey: XUNPLDOMUGQLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16069618
• PubChem SID: 164294686
• PubChem CID: 61650719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3750718
• LogD (pH = 7.4): 3.3750718
• Log P: 3.3750718
• Molar Refractivity: 61.9283 cm^3
• Polarizability: 18.835686 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.448

Product Information

• Purity: 95%