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

• ChemBase ID: 238772
• Molecular Formular: C9H5ClF2N2O
• Molecular Mass: 230.5986064
• Monoisotopic Mass: 230.00584691
• SMILES: n1c(noc1CCl)c1cc(c(cc1)F)F
• Canonical SMILES: ClCc1onc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C9H5ClF2N2O/c10-4-8-13-9(14-15-8)5-1-2-6(11)7(12)3-5/h1-3H,4H2
• InChIKey: VPOUDELZMHHFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12110807
• PubChem SID: 164294682
• PubChem CID: 43658623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2281013
• LogD (pH = 7.4): 3.2281013
• Log P: 3.2281013
• Molar Refractivity: 61.7119 cm^3
• Polarizability: 18.959343 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.375

Product Information

• Purity: 95%