trifluoroacetic acid; {3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl}methanamine

• ChemBase ID: 54353
• Molecular Formular: C11H8F6N4O3
• Molecular Mass: 358.1966392
• Monoisotopic Mass: 358.05005946
• SMILES: c1(c2ccc(cn2)C(F)(F)F)nc(on1)CN.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.NCc1onc(n1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C9H7F3N4O.C2HF3O2/c10-9(11,12)5-1-2-6(14-4-5)8-15-7(3-13)17-16-8;3-2(4,5)1(6)7/h1-2,4H,3,13H2;(H,6,7)
• InChIKey: ZHMJJWDHVINRFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid; {3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl}methanamine
• IUPAC Traditional name: trifluoroacetic acid; {3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl}methanamine
• Synonyms: C-[3-(5'-(Trifluoromethyl)pyridin-2'-yl)-[1,2,4] oxadiazol-5-yl]--methylammonium trifluoroacetate

Database IDs

• MDL Number: MFCD12131103
• PubChem SID: 162059116
• PubChem CID: 50998934

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12313677
• LogD (pH = 7.4): 1.3021579
• Log P: 1.4791559
• Molar Refractivity: 63.3304 cm^3
• Polarizability: 19.495722 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%