2-(1-chloroethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole

• ChemBase ID: 249669
• Molecular Formular: C10H8ClFN2O
• Molecular Mass: 226.6347232
• Monoisotopic Mass: 226.03091879
• SMILES: c1(oc(nn1)c1ccc(cc1)F)C(Cl)C
• Canonical SMILES: Fc1ccc(cc1)c1nnc(o1)C(Cl)C
• InChI: InChI=1S/C10H8ClFN2O/c1-6(11)9-13-14-10(15-9)7-2-4-8(12)5-3-7/h2-6H,1H3
• InChIKey: BQCAPRZDKMIFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07313935
• PubChem SID: 164305579
• PubChem CID: 4962578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3513305
• LogD (pH = 7.4): 2.3513305
• Log P: 2.3513305
• Molar Refractivity: 65.9894 cm^3
• Polarizability: 20.962048 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%