methyl({2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl})amine

• ChemBase ID: 309798
• Molecular Formular: C6H8F3N3O
• Molecular Mass: 195.1424296
• Monoisotopic Mass: 195.06194655
• SMILES: c1(nc(no1)CCNC)C(F)(F)F
• Canonical SMILES: CNCCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C6H8F3N3O/c1-10-3-2-4-11-5(13-12-4)6(7,8)9/h10H,2-3H2,1H3
• InChIKey: HIECRMAAQJYIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl})amine
• IUPAC Traditional name: methyl({2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl})amine
• Synonyms: N-methyl-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine

Database IDs

• MDL Number: MFCD07558904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9989645
• LogD (pH = 7.4): -0.7079237
• Log P: 1.2515368
• Molar Refractivity: 39.5831 cm^3
• Polarizability: 13.954367 Å^3
• Polar Surface Area: 50.95 Å^2