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

• ChemBase ID: 241889
• Molecular Formular: C5H4ClF3N2O
• Molecular Mass: 200.5462696
• Monoisotopic Mass: 199.9964251
• SMILES: c1(oc(nn1)C(Cl)C)C(F)(F)F
• Canonical SMILES: CC(c1nnc(o1)C(F)(F)F)Cl
• InChI: InChI=1S/C5H4ClF3N2O/c1-2(6)3-10-11-4(12-3)5(7,8)9/h2H,1H3
• InChIKey: WSULFVXKZINGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565949
• PubChem SID: 164297799
• PubChem CID: 69907933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4392517
• LogD (pH = 7.4): 1.4392517
• Log P: 1.4392517
• Molar Refractivity: 36.1223 cm^3
• Polarizability: 12.768379 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.828

Product Information

• Purity: 95%