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

• ChemBase ID: 143893
• Molecular Formular: C12H12F3N3O3
• Molecular Mass: 303.2371896
• Monoisotopic Mass: 303.08307592
• SMILES: CC(c1nc(no1)c1ccccc1)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CC(c1onc(n1)c1ccccc1)N
• InChI: InChI=1S/C10H11N3O.C2HF3O2/c1-7(11)10-12-9(13-14-10)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-7H,11H2,1H3;(H,6,7)
• InChIKey: OJOXGLYUJDLYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine; trifluoroacetic acid
• IUPAC Traditional name: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine; trifluoroacetic acid
• Synonyms: 1-(3-Phenyl-1,2,4-oxadiazol-5-yl)ethanamine trifluoroacetate

Database IDs

• MDL Number: MFCD13193929
• PubChem SID: 162238110
• PubChem CID: 53398845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14026374
• LogD (pH = 7.4): 1.6984153
• Log P: 1.9719819
• Molar Refractivity: 64.3795 cm^3
• Polarizability: 20.92021 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H12F3N3O3

DETAILS

Sigma Aldrich - CBR00731

Other Notes
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