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

• ChemBase ID: 241057
• Molecular Formular: C6H6ClF3N2O
• Molecular Mass: 214.5728496
• Monoisotopic Mass: 214.01207516
• SMILES: c1(nnc(o1)CCCCl)C(F)(F)F
• Canonical SMILES: ClCCCc1nnc(o1)C(F)(F)F
• InChI: InChI=1S/C6H6ClF3N2O/c7-3-1-2-4-11-12-5(13-4)6(8,9)10/h1-3H2
• InChIKey: KLCCNFZHWYCUNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421805
• PubChem SID: 164296967
• PubChem CID: 71756699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3961614
• LogD (pH = 7.4): 1.3961614
• Log P: 1.3961614
• Molar Refractivity: 41.0828 cm^3
• Polarizability: 14.440203 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.777

Product Information

• Purity: 95%