[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)

C108H83B2Cl2F26N19O11 — CID 159398224

About [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)

[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine) (PubChem CID 159398224) has the molecular formula C108H83B2Cl2F26N19O11 and a molecular weight of 2409.45 g/mol. Its IUPAC name is [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine).

Molecular Properties

• Compound Name: [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)
• PubChem CID: 159398224
• Molecular Formula: C108H83B2Cl2F26N19O11
• Molecular Weight: 2409.45 g/mol
• Exact Mass: 2407.57
• IUPAC Name: [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)
• SMILES: CCOC(=O)CCC(C)=O.FC(F)(F)c1ccc(-c2ccc(CCl)nn2)c(C(F)(F)F)c1.Fc1ccccc1.Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1.Fc1ccccc1-c1nc2ccncc2[nH]1.Fc1ccccc1-c1nc2ccncc2[nH]1.Nc1ccncc1N.Nc1ccncc1N.O=C(O)c1ccccc1F.O=C=O.OB(O)c1ccc(C(F)(F)F)cc1C(F)(F)F.OB(O)c1ccc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C25H14F7N5.C13H7ClF6N2.2C12H8FN3.C8H5BF6O2.C7H5BClF3O2.C7H5FO2.C7H12O3.C6H5F.2C5H7N3.CO2/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32;14-6-8-2-4-11(22-21-8)9-3-1-7(12(15,16)17)5-10(9)13(18,19)20;2*13-9-4-2-1-3-8(9)12-15-10-5-6-14-7-11(10)16-12;10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15;9-4-1-2-6(8(13)14)5(3-4)7(10,11)12;8-6-4-2-1-3-5(6)7(9)10;1-3-10-7(9)5-4-6(2)8;7-6-4-2-1-3-5-6;2*6-4-1-2-8-3-5(4)7;2-1-3/h1-11,13H,12H2;1-5H,6H2;2*1-7H,(H,15,16);1-3,16-17H;1-3,13-14H;1-4H,(H,9,10);3-5H2,1-2H3;1-5H;2*1-3H,7H2,(H2,6,8)
• InChIKey: LMZUKOYBQDOHIK-UHFFFAOYSA-N
• XLogP: 23.80
• TPSA: 491.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2409.45
LogP ≤ 5	23.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)?

The IUPAC name of [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine) (CID 159398224) is [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine).

What is the SMILES notation for [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)?

The canonical SMILES for [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine) is CCOC(=O)CCC(C)=O.FC(F)(F)c1ccc(-c2ccc(CCl)nn2)c(C(F)(F)F)c1.Fc1ccccc1.Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1.Fc1ccccc1-c1nc2ccncc2[nH]1.Fc1ccccc1-c1nc2ccncc2[nH]1.Nc1ccncc1N.Nc1ccncc1N.O=C(O)c1ccccc1F.O=C=O.OB(O)c1ccc(C(F)(F)F)cc1C(F)(F)F.OB(O)c1ccc(Cl)cc1C(F)(F)F.

What is the InChIKey of [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)?

The InChIKey is LMZUKOYBQDOHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F7N5.C13H7ClF6N2.2C12H8FN3.C8H5BF6O2.C7H5BClF3O2.C7H5FO2.C7H12O3.C6H5F.2C5H7N3.CO2/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32;14-6-8-2-4-11(22-21-8)9-3-1-7(12(15,16)17)5-10(9)13(18,19)20;2*13-9-4-2-1-3-8(9)12-15-10-5-6-14-7-11(10)16-12;10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15;9-4-1-2-6(8(13)14)5(3-4)7(10,11)12;8-6-4-2-1-3-5(6)7(9)10;1-3-10-7(9)5-4-6(2)8;7-6-4-2-1-3-5-6;2*6-4-1-2-8-3-5(4)7;2-1-3/h1-11,13H,12H2;1-5H,6H2;2*1-7H,(H,15,16);1-3,16-17H;1-3,13-14H;1-4H,(H,9,10);3-5H2,1-2H3;1-5H;2*1-3H,7H2,(H2,6,8);.

What are the key properties of [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine)?

[2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine) has a molecular weight of 2409.45 g/mol, XLogP of 23.80, 15 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-bis(trifluoromethyl)phenyl]boronic acid;3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;carbon dioxide;[4-chloro-2-(trifluoromethyl)phenyl]boronic acid;ethyl 4-oxopentanoate;fluorobenzene;2-fluorobenzoic acid;bis(2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine);bis(pyridine-3,4-diamine) is sourced from PubChem (CID 159398224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).