1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane

C58H63AlBBrCl3F3N10O7 — CID 167617974

About 1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane

1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane (PubChem CID 167617974) has the molecular formula C58H63AlBBrCl3F3N10O7 and a molecular weight of 1293.26 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane.

Molecular Properties

• Compound Name: 1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane
• PubChem CID: 167617974
• Molecular Formula: C58H63AlBBrCl3F3N10O7
• Molecular Weight: 1293.26 g/mol
• Exact Mass: 1290.30
• IUPAC Name: 1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane
• SMILES: CC1(C)OB(c2ccc(N)nc2)OC1(C)C.COC(=O)c1ccc(=O)n(C)n1.C[Al](C)C.Cn1nc(C(=O)Nc2ccc(Cc3cc(F)cc(Cl)c3)cn2)ccc1=O.Fc1cc(Cl)cc(CBr)c1.Nc1ccc(Cc2cc(F)cc(Cl)c2)cn1
• InChI: InChI=1S/C18H14ClFN4O2.C12H10ClFN2.C11H17BN2O2.C7H5BrClF.C7H8N2O3.3CH3.Al/c1-24-17(25)5-3-15(23-24)18(26)22-16-4-2-11(10-21-16)6-12-7-13(19)9-14(20)8-12;13-10-4-9(5-11(14)6-10)3-8-1-2-12(15)16-7-8;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-4-5-1-6(9)3-7(10)2-5;1-9-6(10)4-3-5(8-9)7(11)12-2;;;;/h2-5,7-10H,6H2,1H3,(H,21,22,26);1-2,4-7H,3H2,(H2,15,16);5-7H,1-4H3,(H2,13,14);1-3H,4H2;3-4H,1-2H3;3*1H3
• InChIKey: MWGHCJSTJQFOQA-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 234.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.26
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane?

The IUPAC name of 1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane (CID 167617974) is 1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane.

What is the SMILES notation for 1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane?

The canonical SMILES for 1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.COC(=O)c1ccc(=O)n(C)n1.C[Al](C)C.Cn1nc(C(=O)Nc2ccc(Cc3cc(F)cc(Cl)c3)cn2)ccc1=O.Fc1cc(Cl)cc(CBr)c1.Nc1ccc(Cc2cc(F)cc(Cl)c2)cn1.

What is the InChIKey of 1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane?

The InChIKey is MWGHCJSTJQFOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2.C12H10ClFN2.C11H17BN2O2.C7H5BrClF.C7H8N2O3.3CH3.Al/c1-24-17(25)5-3-15(23-24)18(26)22-16-4-2-11(10-21-16)6-12-7-13(19)9-14(20)8-12;13-10-4-9(5-11(14)6-10)3-8-1-2-12(15)16-7-8;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-4-5-1-6(9)3-7(10)2-5;1-9-6(10)4-3-5(8-9)7(11)12-2;;;;/h2-5,7-10H,6H2,1H3,(H,21,22,26);1-2,4-7H,3H2,(H2,15,16);5-7H,1-4H3,(H2,13,14);1-3H,4H2;3-4H,1-2H3;3*1H3;.

What are the key properties of 1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane?

1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane has a molecular weight of 1293.26 g/mol, XLogP of 11.13, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;trimethylalumane is sourced from PubChem (CID 167617974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).