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

• ChemBase ID: 803257
• Molecular Formular: C10H8F3N3O
• Molecular Mass: 243.1852296
• Monoisotopic Mass: 243.06194655
• SMILES: C(N)c1oc(nn1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: NCc1nnc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3O/c11-10(12,13)7-3-1-2-6(4-7)9-16-15-8(5-14)17-9/h1-4H,5,14H2
• InChIKey: YUKILENGICEYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6193161
• LogD (pH = 7.4): 0.84948623
• Log P: 1.0562391
• Molar Refractivity: 65.8593 cm^3
• Polarizability: 20.275595 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%