4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine; trifluoroacetic acid

• ChemBase ID: 55485
• Molecular Formular: C10H14F3N3O3
• Molecular Mass: 281.2316696
• Monoisotopic Mass: 281.09872598
• SMILES: N1CCC(CC1)c1nnc(o1)C.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.Cc1nnc(o1)C1CCNCC1
• InChI: InChI=1S/C8H13N3O.C2HF3O2/c1-6-10-11-8(12-6)7-2-4-9-5-3-7;3-2(4,5)1(6)7/h7,9H,2-5H2,1H3;(H,6,7)
• InChIKey: CKWQMFVRFSLASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine; trifluoroacetic acid
• IUPAC Traditional name: 4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine; trifluoroacetic acid
• Synonyms: 4-(5-Methyl-1,3,4-oxadiazol-2-yl)piperidine trifluoroacetate

Database IDs

• MDL Number: MFCD18071342
• PubChem SID: 162060248
• PubChem CID: 56773590

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8993485
• LogD (pH = 7.4): -3.019118
• Log P: -0.6956071
• Molar Refractivity: 46.2966 cm^3
• Polarizability: 17.153173 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false