3-(4-bromophenyl)-5-cyclohexyl-1,2,4-oxadiazole

• ChemBase ID: 290431
• Molecular Formular: C14H15BrN2O
• Molecular Mass: 307.1857
• Monoisotopic Mass: 306.03677511
• SMILES: Brc1ccc(c2noc(C3CCCCC3)n2)cc1
• Canonical SMILES: Brc1ccc(cc1)c1noc(n1)C1CCCCC1
• InChI: InChI=1S/C14H15BrN2O/c15-12-8-6-10(7-9-12)13-16-14(18-17-13)11-4-2-1-3-5-11/h6-9,11H,1-5H2
• InChIKey: HVKDKLNQUZYYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5-cyclohexyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-bromophenyl)-5-cyclohexyl-1,2,4-oxadiazole
• Synonyms: 3-(4-Bromophenyl)-5-cyclohexyl-1,2,4-oxadiazole

Database IDs

• CAS Number: 443106-68-1
• PubChem SID: 180675962
• PubChem CID: 867106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1046395
• LogD (pH = 7.4): 5.1046395
• Log P: 5.1046395
• Molar Refractivity: 85.3509 cm^3
• Polarizability: 28.700512 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%