N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid

C96H114B2Br5Cl3F7N17O12 — CID 160670624

IUPACN-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESC.C.C.C.C.C.C.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NCc1ccccc1.Nc1c(Br)cnc(Cl)c1N.Nc1c(Cl)ncc(Br)c1NCc1ccccc1.O=CO.O=[N+]([O-])c1c(Cl)ncc(Br)c1NCc1ccccc1.O=c1[nH]cc(Br)c2c1ncn2Cc1ccccc1.O=c1c2c(c(Br)cn1-c1ccc(OC(F)(F)F)cc1)C(Cc1ccccc1)C=N2.OB(O)c1ccc(OC(F)(F)F)cc1.[2H]CF
InChIInChI=1S/C21H14BrF3N2O2.C13H10BrN3O.C12H9BrClN3O2.C12H11BrClN3.C10H17BN2O2.C7H6BF3O3.C7H9N.C5H5BrClN3.CH3F.CH2O2.7CH4/c22-17-12-27(15-6-8-16(9-7-15)29-21(23,24)25)20(28)19-18(17)14(11-26-19)10-13-4-2-1-3-5-13;14-10-6-15-13(18)11-12(10)17(8-16-11)7-9-4-2-1-3-5-9;13-9-7-16-12(14)11(17(18)19)10(9)15-6-8-4-2-1-3-5-8;13-9-7-17-12(14)10(15)11(9)16-6-8-4-2-1-3-5-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;8-6-7-4-2-1-3-5-7;6-2-1-10-5(7)4(9)3(2)8;1-2;2-1-3;;;;;;;/h1-9,11-12,14H,10H2;1-6,8H,7H2,(H,15,18);1-5,7H,6H2,(H,15,16);1-5,7H,6,15H2,(H,16,17);6-7H,1-5H3;1-4,12-13H;1-5H,6,8H2;1H,9H2,(H2,8,10);1H3;1H,(H,2,3);7*1H4/i;;;;;;;;1D;;;;;;;;
InChIKeyRMWPIWJRWLHXPL-VDLJMYBMSA-N
MW2359.57 g/mol
LogP24.32
Rot. Bonds17

About N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid

N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 160670624) has the molecular formula C96H114B2Br5Cl3F7N17O12 and a molecular weight of 2359.57 g/mol. Its IUPAC name is N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound NameN-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID160670624
Molecular FormulaC96H114B2Br5Cl3F7N17O12
Molecular Weight2359.57 g/mol
Exact Mass2352.40
IUPAC NameN-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESC.C.C.C.C.C.C.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NCc1ccccc1.Nc1c(Br)cnc(Cl)c1N.Nc1c(Cl)ncc(Br)c1NCc1ccccc1.O=CO.O=[N+]([O-])c1c(Cl)ncc(Br)c1NCc1ccccc1.O=c1[nH]cc(Br)c2c1ncn2Cc1ccccc1.O=c1c2c(c(Br)cn1-c1ccc(OC(F)(F)F)cc1)C(Cc1ccccc1)C=N2.OB(O)c1ccc(OC(F)(F)F)cc1.[2H]CF
InChIInChI=1S/C21H14BrF3N2O2.C13H10BrN3O.C12H9BrClN3O2.C12H11BrClN3.C10H17BN2O2.C7H6BF3O3.C7H9N.C5H5BrClN3.CH3F.CH2O2.7CH4/c22-17-12-27(15-6-8-16(9-7-15)29-21(23,24)25)20(28)19-18(17)14(11-26-19)10-13-4-2-1-3-5-13;14-10-6-15-13(18)11-12(10)17(8-16-11)7-9-4-2-1-3-5-9;13-9-7-16-12(14)11(17(18)19)10(9)15-6-8-4-2-1-3-5-8;13-9-7-17-12(14)10(15)11(9)16-6-8-4-2-1-3-5-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;8-6-7-4-2-1-3-5-7;6-2-1-10-5(7)4(9)3(2)8;1-2;2-1-3;;;;;;;/h1-9,11-12,14H,10H2;1-6,8H,7H2,(H,15,18);1-5,7H,6H2,(H,15,16);1-5,7H,6,15H2,(H,16,17);6-7H,1-5H3;1-4,12-13H;1-5H,6,8H2;1H,9H2,(H2,8,10);1H3;1H,(H,2,3);7*1H4/i;;;;;;;;1D;;;;;;;;
InChIKeyRMWPIWJRWLHXPL-VDLJMYBMSA-N
XLogP24.32
TPSA427.49 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002359.57
LogP ≤ 524.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid with MolForge

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Related Compounds

N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;1-benzyl-7-bromo-5-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridin-4-one;1-benzyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridin-4-one;5-bromo-2,4-dichloro-3-nitropyridine;deuterio(fluoro)methane;formic acid;methane;7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid
CID 159521037
3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium)
CID 161064342
7-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridin-4-one;3-ethyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridin-4-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159482543
sodium;7-bromo-4-chloro-3-ethylimidazo[4,5-c]pyridine;7-bromo-4-chloro-3H-imidazo[4,5-c]pyridine;7-bromo-3,5-dihydroimidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-5H-imidazo[4,5-c]pyridin-4-one;7-bromo-3-ethyl-4-methoxyimidazo[4,5-c]pyridine;2,5-dibromopyridine-3,4-diamine;formic acid;iodoethane;methane;methanol;methanolate;phosphoryl trichloride;[4-(trifluoromethoxy)phenyl]boronic acid
CID 158558229
4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160982133
3-(benzylamino)-5-bromo-4-methanimidoyl-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 144601865
6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865166
1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate
CID 158258154
4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
CID 145438865
7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91339955
1-(trideuteriomethyl)-7-[1-(trideuteriomethyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridin-4-one
CID 91938044
1-benzyl-4-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridin-7-ol
CID 155110800

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid (CID 160670624) is N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid is C.C.C.C.C.C.C.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NCc1ccccc1.Nc1c(Br)cnc(Cl)c1N.Nc1c(Cl)ncc(Br)c1NCc1ccccc1.O=CO.O=[N+]([O-])c1c(Cl)ncc(Br)c1NCc1ccccc1.O=c1[nH]cc(Br)c2c1ncn2Cc1ccccc1.O=c1c2c(c(Br)cn1-c1ccc(OC(F)(F)F)cc1)C(Cc1ccccc1)C=N2.OB(O)c1ccc(OC(F)(F)F)cc1.[2H]CF.
What is the InChIKey of N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is RMWPIWJRWLHXPL-VDLJMYBMSA-N. The full InChI is InChI=1S/C21H14BrF3N2O2.C13H10BrN3O.C12H9BrClN3O2.C12H11BrClN3.C10H17BN2O2.C7H6BF3O3.C7H9N.C5H5BrClN3.CH3F.CH2O2.7CH4/c22-17-12-27(15-6-8-16(9-7-15)29-21(23,24)25)20(28)19-18(17)14(11-26-19)10-13-4-2-1-3-5-13;14-10-6-15-13(18)11-12(10)17(8-16-11)7-9-4-2-1-3-5-9;13-9-7-16-12(14)11(17(18)19)10(9)15-6-8-4-2-1-3-5-8;13-9-7-17-12(14)10(15)11(9)16-6-8-4-2-1-3-5-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;8-6-7-4-2-1-3-5-7;6-2-1-10-5(7)4(9)3(2)8;1-2;2-1-3;;;;;;;/h1-9,11-12,14H,10H2;1-6,8H,7H2,(H,15,18);1-5,7H,6H2,(H,15,16);1-5,7H,6,15H2,(H,16,17);6-7H,1-5H3;1-4,12-13H;1-5H,6,8H2;1H,9H2,(H2,8,10);1H3;1H,(H,2,3);7*1H4/i;;;;;;;;1D;;;;;;;;.
What are the key properties of N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid?
N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 2359.57 g/mol, XLogP of 24.32, 17 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-bromo-2-chloro-3-nitropyridin-4-amine;4-N-benzyl-5-bromo-2-chloropyridine-3,4-diamine;1-benzyl-7-bromo-5H-imidazo[4,5-c]pyridin-4-one;3-benzyl-4-bromo-6-[4-(trifluoromethoxy)phenyl]-3H-pyrrolo[2,3-c]pyridin-7-one;5-bromo-2-chloropyridine-3,4-diamine;deuterio(fluoro)methane;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine;[4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 160670624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).