3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine

C31H31F5N4O2 — CID 165395575

About 3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine

3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine (PubChem CID 165395575) has the molecular formula C31H31F5N4O2 and a molecular weight of 586.61 g/mol. Its IUPAC name is 3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine.

Molecular Properties

• Compound Name: 3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine
• PubChem CID: 165395575
• Molecular Formula: C31H31F5N4O2
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.24
• IUPAC Name: 3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine
• SMILES: C=CN.C=CNCCc1cc2c(c(-c3ccc(F)cc3)n1)OCC2F.Cc1cnc2c(OC(F)(F)F)cc(C)cc2c1
• InChI: InChI=1S/C17H16F2N2O.C12H10F3NO.C2H5N/c1-2-20-8-7-13-9-14-15(19)10-22-17(14)16(21-13)11-3-5-12(18)6-4-11;1-7-3-9-4-8(2)6-16-11(9)10(5-7)17-12(13,14)15;1-2-3/h2-6,9,15,20H,1,7-8,10H2;3-6H,1-2H3;2H,1,3H2
• InChIKey: IIOKTBYABJYXHM-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 82.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine?

The IUPAC name of 3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine (CID 165395575) is 3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine.

What is the SMILES notation for 3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine?

The canonical SMILES for 3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine is C=CN.C=CNCCc1cc2c(c(-c3ccc(F)cc3)n1)OCC2F.Cc1cnc2c(OC(F)(F)F)cc(C)cc2c1.

What is the InChIKey of 3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine?

The InChIKey is IIOKTBYABJYXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O.C12H10F3NO.C2H5N/c1-2-20-8-7-13-9-14-15(19)10-22-17(14)16(21-13)11-3-5-12(18)6-4-11;1-7-3-9-4-8(2)6-16-11(9)10(5-7)17-12(13,14)15;1-2-3/h2-6,9,15,20H,1,7-8,10H2;3-6H,1-2H3;2H,1,3H2.

What are the key properties of 3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine?

3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine has a molecular weight of 586.61 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine is sourced from PubChem (CID 165395575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).