3-phenyl-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole; trifluoroacetic acid

• ChemBase ID: 136353
• Molecular Formular: C14H14F3N3O3
• Molecular Mass: 329.2744696
• Monoisotopic Mass: 329.09872598
• SMILES: c1ccc(cc1)c1nc(on1)C1CCCN1.C(=O)(C(F)(F)F)O
• Canonical SMILES: C1CNC(C1)c1onc(n1)c1ccccc1.OC(=O)C(F)(F)F
• InChI: InChI=1S/C12H13N3O.C2HF3O2/c1-2-5-9(6-3-1)11-14-12(16-15-11)10-7-4-8-13-10;3-2(4,5)1(6)7/h1-3,5-6,10,13H,4,7-8H2;(H,6,7)
• InChIKey: XCBHREWNSSKKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole; trifluoroacetic acid
• IUPAC Traditional name: 3-phenyl-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole; trifluoroacetic acid
• Synonyms: 3-Phenyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole trifluoroacetate

Database IDs

• MDL Number: MFCD06739062
• PubChem SID: 162230623
• PubChem CID: 53398846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3839458
• LogD (pH = 7.4): 1.3502028
• Log P: 2.389172
• Molar Refractivity: 71.9465 cm^3
• Polarizability: 23.875177 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C14H14F3N3O3

DETAILS

Sigma Aldrich - CBR00732

Other Notes
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Legal Information
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