3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine

C52H52BBr2ClF9N7O4 — CID 161293157

About 3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine

3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine (PubChem CID 161293157) has the molecular formula C52H52BBr2ClF9N7O4 and a molecular weight of 1216.09 g/mol. Its IUPAC name is 3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

• Compound Name: 3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine
• PubChem CID: 161293157
• Molecular Formula: C52H52BBr2ClF9N7O4
• Molecular Weight: 1216.09 g/mol
• Exact Mass: 1213.21
• IUPAC Name: 3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine
• SMILES: C.C.C.COc1ccccc1-c1cccnc1Cc1ccc(C(F)(F)F)nc1.COc1ccccc1B(O)O.Clc1ncccc1Br.FC(F)(F)c1ccc(Cc2ncccc2Br)cn1.Nc1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C19H15F3N2O.C12H8BrF3N2.C7H9BO3.C6H5F3N2.C5H3BrClN.3CH4/c1-25-17-7-3-2-5-15(17)14-6-4-10-23-16(14)11-13-8-9-18(24-12-13)19(20,21)22;13-9-2-1-5-17-10(9)6-8-3-4-11(18-7-8)12(14,15)16;1-11-7-5-3-2-4-6(7)8(9)10;7-6(8,9)5-2-1-4(10)3-11-5;6-4-2-1-3-8-5(4)7;;;/h2-10,12H,11H2,1H3;1-5,7H,6H2;2-5,9-10H,1H3;1-3H,10H2;1-3H;3*1H4
• InChIKey: VGPYMNCXVJHDLU-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 162.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.09
LogP ≤ 5	14.07
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 3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine?

The IUPAC name of 3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine (CID 161293157) is 3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine.

What is the SMILES notation for 3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine?

The canonical SMILES for 3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine is C.C.C.COc1ccccc1-c1cccnc1Cc1ccc(C(F)(F)F)nc1.COc1ccccc1B(O)O.Clc1ncccc1Br.FC(F)(F)c1ccc(Cc2ncccc2Br)cn1.Nc1ccc(C(F)(F)F)nc1.

What is the InChIKey of 3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine?

The InChIKey is VGPYMNCXVJHDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O.C12H8BrF3N2.C7H9BO3.C6H5F3N2.C5H3BrClN.3CH4/c1-25-17-7-3-2-5-15(17)14-6-4-10-23-16(14)11-13-8-9-18(24-12-13)19(20,21)22;13-9-2-1-5-17-10(9)6-8-3-4-11(18-7-8)12(14,15)16;1-11-7-5-3-2-4-6(7)8(9)10;7-6(8,9)5-2-1-4(10)3-11-5;6-4-2-1-3-8-5(4)7;;;/h2-10,12H,11H2,1H3;1-5,7H,6H2;2-5,9-10H,1H3;1-3H,10H2;1-3H;3*1H4.

What are the key properties of 3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine?

3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine has a molecular weight of 1216.09 g/mol, XLogP of 14.07, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-chloropyridine;3-bromo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;methane;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine;6-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 161293157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).