5-(3-chloropropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

• ChemBase ID: 252914
• Molecular Formular: C12H10ClF3N2O
• Molecular Mass: 290.6688096
• Monoisotopic Mass: 290.04337529
• SMILES: n1c(noc1CCCCl)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: ClCCCc1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10ClF3N2O/c13-6-2-5-10-17-11(18-19-10)8-3-1-4-9(7-8)12(14,15)16/h1,3-4,7H,2,5-6H2
• InChIKey: UZQNAQMFBAPIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloropropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(3-chloropropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• Synonyms: 5-(3-chloropropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD08691229
• PubChem SID: 164308824
• PubChem CID: 16227504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2775636
• LogD (pH = 7.4): 4.2775636
• Log P: 4.2775636
• Molar Refractivity: 76.7072 cm^3
• Polarizability: 24.224592 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.522

Product Information

• Purity: 95%