2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine; trifluoroacetic acid

• ChemBase ID: 144291
• Molecular Formular: C11H11F3N4O3
• Molecular Mass: 304.2252496
• Monoisotopic Mass: 304.07832489
• SMILES: c1ccnc(c1)c1nc(on1)CCN.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C9H10N4O.C2HF3O2/c10-5-4-8-12-9(13-14-8)7-3-1-2-6-11-7;3-2(4,5)1(6)7/h1-3,6H,4-5,10H2;(H,6,7)
• InChIKey: PJRRDXPSOGXWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine; trifluoroacetic acid
• IUPAC Traditional name: 2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine; trifluoroacetic acid
• Synonyms: 2-(3-Pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethanamine trifluoroacetate salt

Database IDs

• MDL Number: MFCD13193926
• PubChem SID: 162238506
• PubChem CID: 53398986

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.290292
• LogD (pH = 7.4): -0.9667531
• Log P: 0.79161245
• Molar Refractivity: 62.0561 cm^3
• Polarizability: 19.963417 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H11F3N4O3

DETAILS

Sigma Aldrich - CBR01073

Other Notes
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