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

• ChemBase ID: 123649
• Molecular Formular: C10H8F3N3O
• Molecular Mass: 243.1852296
• Monoisotopic Mass: 243.06194655
• SMILES: n1c(noc1CN)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NCc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3O/c11-10(12,13)7-3-1-6(2-4-7)9-15-8(5-14)17-16-9/h1-4H,5,14H2
• InChIKey: LTGZXHICGSIMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218002
• PubChem CID: 42808919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7145665
• LogD (pH = 7.4): 2.145642
• Log P: 2.32581
• Molar Refractivity: 65.8593 cm^3
• Polarizability: 20.273186 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%