methyl 8-{3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}octanoate

• ChemBase ID: 96627
• Molecular Formular: C19H20F6N2O3
• Molecular Mass: 438.3641192
• Monoisotopic Mass: 438.13781183
• SMILES: n1c(onc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCc1onc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H20F6N2O3/c1-29-16(28)8-6-4-2-3-5-7-15-26-17(27-30-15)12-9-13(18(20,21)22)11-14(10-12)19(23,24)25/h9-11H,2-8H2,1H3
• InChIKey: MAAIFHKNJAWMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-{3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}octanoate
• IUPAC Traditional name: methyl 8-{3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}octanoate
• Synonyms: methyl 8-{3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}octanoate

Database IDs

• MDL Number: MFCD01765244
• PubChem SID: 162083276
• PubChem CID: 2781827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.095943
• LogD (pH = 7.4): 6.095943
• Log P: 6.095943
• Molar Refractivity: 107.1407 cm^3
• Polarizability: 35.504288 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false