tert-butyl N-({3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl}methyl)carbamate

• ChemBase ID: 53920
• Molecular Formular: C14H15F3N4O3
• Molecular Mass: 344.2891096
• Monoisotopic Mass: 344.10962502
• SMILES: c1(c2ccc(cn2)C(F)(F)F)nc(on1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1onc(n1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N4O3/c1-13(2,3)23-12(22)19-7-10-20-11(21-24-10)9-5-4-8(6-18-9)14(15,16)17/h4-6H,7H2,1-3H3,(H,19,22)
• InChIKey: LKPVAHGYJONAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl}methyl)carbamate
• IUPAC Traditional name: tert-butyl N-({3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl}methyl)carbamate
• Synonyms: tert-Butyl [3-(5'-(trifluoromethy)lpyridin-2'-yl)-[1,2,4]methyl]- -carbamate

Database IDs

• MDL Number: MFCD12131102
• PubChem SID: 162058683
• PubChem CID: 50998943

CALCULATED PROPERTIES

• Acid pKa: 12.36323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8790267
• LogD (pH = 7.4): 2.8790224
• Log P: 2.8790267
• Molar Refractivity: 88.2034 cm^3
• Polarizability: 29.108814 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%