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

• ChemBase ID: 803253
• Molecular Formular: C4H4F3N3O
• Molecular Mass: 167.0892696
• Monoisotopic Mass: 167.03064642
• SMILES: C(N)c1oc(nn1)C(F)(F)F
• Canonical SMILES: NCc1nnc(o1)C(F)(F)F
• InChI: InChI=1S/C4H4F3N3O/c5-4(6,7)3-10-9-2(1-8)11-3/h1,8H2
• InChIKey: NYSVRXUJJHFBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1895878
• LogD (pH = 7.4): -0.76848567
• Log P: -0.5909862
• Molar Refractivity: 30.2349 cm^3
• Polarizability: 10.536471 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%