2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid

C63H65B4BrF18N6O5 — CID 162233970

About 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid

2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid (PubChem CID 162233970) has the molecular formula C63H65B4BrF18N6O5 and a molecular weight of 1451.37 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
• PubChem CID: 162233970
• Molecular Formula: C63H65B4BrF18N6O5
• Molecular Weight: 1451.37 g/mol
• Exact Mass: 1450.43
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
• SMILES: CB(O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CB(O)N1CC=C(c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.CB(O)N1CCC(c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.FC(F)(F)c1cc(-c2cccc(Br)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H19BF6N2O.C19H17BF6N2O.C13H6BrF6N.C12H23B2NO3/c2*1-20(29)28-7-5-12(6-8-28)16-3-2-4-17(27-16)13-9-14(18(21,22)23)11-15(10-13)19(24,25)26;14-11-3-1-2-10(21-11)7-4-8(12(15,16)17)6-9(5-7)13(18,19)20;1-11(2)12(3,4)18-14(17-11)10-6-8-15(9-7-10)13(5)16/h2-4,9-12,29H,5-8H2,1H3;2-5,9-11,29H,6-8H2,1H3;1-6H;6,16H,7-9H2,1-5H3
• InChIKey: ZVUWSWRKAKODER-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 127.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.37
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid (CID 162233970) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid is CB(O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CB(O)N1CC=C(c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.CB(O)N1CCC(c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.FC(F)(F)c1cc(-c2cccc(Br)n2)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

The InChIKey is ZVUWSWRKAKODER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF6N2O.C19H17BF6N2O.C13H6BrF6N.C12H23B2NO3/c2*1-20(29)28-7-5-12(6-8-28)16-3-2-4-17(27-16)13-9-14(18(21,22)23)11-15(10-13)19(24,25)26;14-11-3-1-2-10(21-11)7-4-8(12(15,16)17)6-9(5-7)13(18,19)20;1-11(2)12(3,4)18-14(17-11)10-6-8-15(9-7-10)13(5)16/h2-4,9-12,29H,5-8H2,1H3;2-5,9-11,29H,6-8H2,1H3;1-6H;6,16H,7-9H2,1-5H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid has a molecular weight of 1451.37 g/mol, XLogP of 16.97, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid is sourced from PubChem (CID 162233970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).