3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate

C55H72B3Br3Cl4F10N12O8 — CID 157397426

About 3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate

3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate (PubChem CID 157397426) has the molecular formula C55H72B3Br3Cl4F10N12O8 and a molecular weight of 1633.20 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate.

Molecular Properties

• Compound Name: 3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate
• PubChem CID: 157397426
• Molecular Formula: C55H72B3Br3Cl4F10N12O8
• Molecular Weight: 1633.20 g/mol
• Exact Mass: 1628.20
• IUPAC Name: 3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(Cl)c3c(N)nn(CC(F)(F)F)c23)OC1(C)C.CCC(F)(F)F.CCO.N#Cc1c(Cl)ccc(Br)c1F.NN.Nc1n[nH]c2c(Br)ccc(Cl)c12.Nc1nn(CC(F)(F)F)c2c(Br)ccc(Cl)c12.O
• InChI: InChI=1S/C15H18BClF3N3O2.C12H24B2O4.C9H6BrClF3N3.C7H2BrClFN.C7H5BrClN3.C3H5F3.C2H6O.H4N2.H2O/c1-13(2)14(3,4)25-16(24-13)8-5-6-9(17)10-11(8)23(22-12(10)21)7-15(18,19)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-4-1-2-5(11)6-7(4)17(16-8(6)15)3-9(12,13)14;8-5-1-2-6(9)4(3-11)7(5)10;8-3-1-2-4(9)5-6(3)11-12-7(5)10;1-2-3(4,5)6;1-2-3;1-2;/h5-6H,7H2,1-4H3,(H2,21,22);1-8H3;1-2H,3H2,(H2,15,16);1-2H;1-2H,(H3,10,11,12);2H2,1H3;3H,2H2,1H3;1-2H2;1H2
• InChIKey: FNSSTQHVWQFGPE-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 325.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1633.20
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate?

The IUPAC name of 3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate (CID 157397426) is 3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate.

What is the SMILES notation for 3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate?

The canonical SMILES for 3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(Cl)c3c(N)nn(CC(F)(F)F)c23)OC1(C)C.CCC(F)(F)F.CCO.N#Cc1c(Cl)ccc(Br)c1F.NN.Nc1n[nH]c2c(Br)ccc(Cl)c12.Nc1nn(CC(F)(F)F)c2c(Br)ccc(Cl)c12.O.

What is the InChIKey of 3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate?

The InChIKey is FNSSTQHVWQFGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BClF3N3O2.C12H24B2O4.C9H6BrClF3N3.C7H2BrClFN.C7H5BrClN3.C3H5F3.C2H6O.H4N2.H2O/c1-13(2)14(3,4)25-16(24-13)8-5-6-9(17)10-11(8)23(22-12(10)21)7-15(18,19)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-4-1-2-5(11)6-7(4)17(16-8(6)15)3-9(12,13)14;8-5-1-2-6(9)4(3-11)7(5)10;8-3-1-2-4(9)5-6(3)11-12-7(5)10;1-2-3(4,5)6;1-2-3;1-2;/h5-6H,7H2,1-4H3,(H2,21,22);1-8H3;1-2H,3H2,(H2,15,16);1-2H;1-2H,(H3,10,11,12);2H2,1H3;3H,2H2,1H3;1-2H2;1H2.

What are the key properties of 3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate?

3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate has a molecular weight of 1633.20 g/mol, XLogP of 14.60, 4 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate is sourced from PubChem (CID 157397426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).