5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 274832
• Molecular Formular: C9H6ClFN2O
• Molecular Mass: 212.6081432
• Monoisotopic Mass: 212.01526872
• SMILES: n1c(onc1Cc1ccc(F)cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)Cl
• InChI: InChI=1S/C9H6ClFN2O/c10-9-12-8(13-14-9)5-6-1-3-7(11)4-2-6/h1-4H,5H2
• InChIKey: SOSVJYSDQKQTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD16817882
• PubChem SID: 164330742
• PubChem CID: 54593390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1777554
• LogD (pH = 7.4): 3.1777554
• Log P: 3.1777554
• Molar Refractivity: 51.2627 cm^3
• Polarizability: 18.640924 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.437

Product Information

• Purity: 95%