8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C46H54BBrF6N4O6 — CID 158163663

About 8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 158163663) has the molecular formula C46H54BBrF6N4O6 and a molecular weight of 963.66 g/mol. Its IUPAC name is 8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 158163663
• Molecular Formula: C46H54BBrF6N4O6
• Molecular Weight: 963.66 g/mol
• Exact Mass: 962.32
• IUPAC Name: 8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccc(C(F)(F)F)c3cccnc23)CC1.FC(F)(F)c1ccc(Br)c2ncccc12
• InChI: InChI=1S/C20H21F3N2O2.C16H28BNO4.C10H5BrF3N/c1-19(2,3)27-18(26)25-11-8-13(9-12-25)14-6-7-16(20(21,22)23)15-5-4-10-24-17(14)15;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;11-8-4-3-7(10(12,13)14)6-2-1-5-15-9(6)8/h4-8,10H,9,11-12H2,1-3H3;8H,9-11H2,1-7H3;1-5H
• InChIKey: FWOQTGGYXWKGRL-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 103.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.66
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of 8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 158163663) is 8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for 8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for 8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccc(C(F)(F)F)c3cccnc23)CC1.FC(F)(F)c1ccc(Br)c2ncccc12.

What is the InChIKey of 8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is FWOQTGGYXWKGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2.C16H28BNO4.C10H5BrF3N/c1-19(2,3)27-18(26)25-11-8-13(9-12-25)14-6-7-16(20(21,22)23)15-5-4-10-24-17(14)15;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;11-8-4-3-7(10(12,13)14)6-2-1-5-15-9(6)8/h4-8,10H,9,11-12H2,1-3H3;8H,9-11H2,1-7H3;1-5H.

What are the key properties of 8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 963.66 g/mol, XLogP of 12.48, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 158163663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).