3-[3,5-bis(trifluoromethyl)phenyl]-5-cyclobutyl-1,2,4-oxadiazole

• ChemBase ID: 96629
• Molecular Formular: C14H10F6N2O
• Molecular Mass: 336.2324192
• Monoisotopic Mass: 336.06973227
• SMILES: n1c(C2CCC2)onc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)c1noc(n1)C1CCC1)C(F)(F)F)(F)F
• InChI: InChI=1S/C14H10F6N2O/c15-13(16,17)9-4-8(5-10(6-9)14(18,19)20)11-21-12(23-22-11)7-2-1-3-7/h4-7H,1-3H2
• InChIKey: FJBZZTRVGRGIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]-5-cyclobutyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]-5-cyclobutyl-1,2,4-oxadiazole
• Synonyms: 3-[3,5-bis(trifluoromethyl)phenyl]-5-cyclobutyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD01765257
• PubChem SID: 162083278
• PubChem CID: 2781830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.249063
• LogD (pH = 7.4): 5.249063
• Log P: 5.249063
• Molar Refractivity: 80.4735 cm^3
• Polarizability: 24.911367 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false