{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methanamine

• ChemBase ID: 803149
• Molecular Formular: C10H8F3N3O
• Molecular Mass: 243.1852296
• Monoisotopic Mass: 243.06194655
• SMILES: C(N)c1onc(n1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: NCc1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3O/c11-10(12,13)7-3-1-2-6(4-7)9-15-8(5-14)17-16-9/h1-4H,5,14H2
• InChIKey: IAMKBTSZYJGPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methanamine
• IUPAC Traditional name: {3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methanamine
• Synonyms: (3-[3-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOL-5-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7146712
• LogD (pH = 7.4): 2.1456795
• Log P: 2.32581
• Molar Refractivity: 65.8593 cm^3
• Polarizability: 20.274103 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%