methyl({[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine; trifluoroacetic acid

• ChemBase ID: 143886
• Molecular Formular: C9H14F3N3O3
• Molecular Mass: 269.2209696
• Monoisotopic Mass: 269.09872598
• SMILES: CC(C)c1nc(on1)CNC.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CNCc1onc(n1)C(C)C
• InChI: InChI=1S/C7H13N3O.C2HF3O2/c1-5(2)7-9-6(4-8-3)11-10-7;3-2(4,5)1(6)7/h5,8H,4H2,1-3H3;(H,6,7)
• InChIKey: URNDIWSWIJYKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine; trifluoroacetic acid
• IUPAC Traditional name: [(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amine; trifluoroacetic acid
• Synonyms: 1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)-N-methylmethanamine trifluoroacetate

Database IDs

• MDL Number: MFCD13193843
• PubChem SID: 162238103
• PubChem CID: 53398840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4043928
• LogD (pH = 7.4): 1.0113006
• Log P: 1.1816788
• Molar Refractivity: 43.0749 cm^3
• Polarizability: 16.109077 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H14F3N3O3

DETAILS

Sigma Aldrich - CBR00726

Other Notes
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