4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C54H58BBrCl3F3N10O7 — CID 167644389

About 4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 167644389) has the molecular formula C54H58BBrCl3F3N10O7 and a molecular weight of 1213.19 g/mol. Its IUPAC name is 4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 167644389
• Molecular Formula: C54H58BBrCl3F3N10O7
• Molecular Weight: 1213.19 g/mol
• Exact Mass: 1210.28
• IUPAC Name: 4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ccc(Cc3ccc(Cl)c(F)c3)cn2)CCC1=O.Fc1cc(CBr)ccc1Cl.Nc1ccc(Cc2ccc(Cl)c(F)c2)cn1.[H]/N=C(\CCC(=O)NC)C(=O)O
• InChI: InChI=1S/C18H16ClFN4O2.C12H10ClFN2.C11H17BN2O2.C7H5BrClF.C6H10N2O3/c1-24-17(25)7-5-15(23-24)18(26)22-16-6-3-12(10-21-16)8-11-2-4-13(19)14(20)9-11;13-10-3-1-8(6-11(10)14)5-9-2-4-12(15)16-7-9;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-4-5-1-2-6(9)7(10)3-5;1-8-5(9)3-2-4(7)6(10)11/h2-4,6,9-10H,5,7-8H2,1H3,(H,21,22,26);1-4,6-7H,5H2,(H2,15,16);5-7H,1-4H3,(H2,13,14);1-3H,4H2;7H,2-3H2,1H3,(H,8,9)(H,10,11)/b;;;;7-4+
• InChIKey: PQGAQKVPUKDBTM-PNWNCTCMSA-N
• XLogP: 10.01
• TPSA: 261.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.19
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of 4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 167644389) is 4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for 4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for 4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ccc(Cc3ccc(Cl)c(F)c3)cn2)CCC1=O.Fc1cc(CBr)ccc1Cl.Nc1ccc(Cc2ccc(Cl)c(F)c2)cn1.[H]/N=C(\CCC(=O)NC)C(=O)O.

What is the InChIKey of 4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is PQGAQKVPUKDBTM-PNWNCTCMSA-N. The full InChI is InChI=1S/C18H16ClFN4O2.C12H10ClFN2.C11H17BN2O2.C7H5BrClF.C6H10N2O3/c1-24-17(25)7-5-15(23-24)18(26)22-16-6-3-12(10-21-16)8-11-2-4-13(19)14(20)9-11;13-10-3-1-8(6-11(10)14)5-9-2-4-12(15)16-7-9;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-4-5-1-2-6(9)7(10)3-5;1-8-5(9)3-2-4(7)6(10)11/h2-4,6,9-10H,5,7-8H2,1H3,(H,21,22,26);1-4,6-7H,5H2,(H2,15,16);5-7H,1-4H3,(H2,13,14);1-3H,4H2;7H,2-3H2,1H3,(H,8,9)(H,10,11)/b;;;;7-4+.

What are the key properties of 4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1213.19 g/mol, XLogP of 10.01, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2-imino-5-(methylamino)-5-oxopentanoic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 167644389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).