1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate

C59H81BBr4F2N10O8 — CID 172955822

IUPAC1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate
SMILESC.C.C.C/C(=N\N)c1ccc(Br)cc1F.CC(=O)c1ccc(Br)cc1F.Cc1[nH]nc2cc(Br)ccc12.Cc1nn(C(=O)OC(C)(C)C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.Cc1nn(C(=O)OC(C)(C)C)c2cc(Br)ccc12.NN.O
InChIInChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H8BrFN2.C8H6BrFO.C8H7BrN2.3CH4.H4N2.H2O/c1-12-14-10-9-13(20-25-18(5,6)19(7,8)26-20)11-15(14)22(21-12)16(23)24-17(2,3)4;1-8-10-6-5-9(14)7-11(10)16(15-8)12(17)18-13(2,3)4;1-5(12-11)7-3-2-6(9)4-8(7)10;1-5(11)7-3-2-6(9)4-8(7)10;1-5-7-3-2-6(9)4-8(7)11-10-5;;;;1-2;/h9-11H,1-8H3;5-7H,1-4H3;2-4H,11H2,1H3;2-4H,1H3;2-4H,1H3,(H,10,11);3*1H4;1-2H2;1H2/b;;12-5+;;;;;;;
InChIKeyIJKNXUXORHDJFO-VWQKJGOASA-N
MW1426.78 g/mol
LogP14.92
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate

1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate (PubChem CID 172955822) has the molecular formula C59H81BBr4F2N10O8 and a molecular weight of 1426.78 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate
PubChem CID172955822
Molecular FormulaC59H81BBr4F2N10O8
Molecular Weight1426.78 g/mol
Exact Mass1422.30
IUPAC Name1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate
SMILESC.C.C.C/C(=N\N)c1ccc(Br)cc1F.CC(=O)c1ccc(Br)cc1F.Cc1[nH]nc2cc(Br)ccc12.Cc1nn(C(=O)OC(C)(C)C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.Cc1nn(C(=O)OC(C)(C)C)c2cc(Br)ccc12.NN.O
InChIInChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H8BrFN2.C8H6BrFO.C8H7BrN2.3CH4.H4N2.H2O/c1-12-14-10-9-13(20-25-18(5,6)19(7,8)26-20)11-15(14)22(21-12)16(23)24-17(2,3)4;1-8-10-6-5-9(14)7-11(10)16(15-8)12(17)18-13(2,3)4;1-5(12-11)7-3-2-6(9)4-8(7)10;1-5(11)7-3-2-6(9)4-8(7)10;1-5-7-3-2-6(9)4-8(7)11-10-5;;;;1-2;/h9-11H,1-8H3;5-7H,1-4H3;2-4H,11H2,1H3;2-4H,1H3;2-4H,1H3,(H,10,11);3*1H4;1-2H2;1H2/b;;12-5+;;;;;;;
InChIKeyIJKNXUXORHDJFO-VWQKJGOASA-N
XLogP14.92
TPSA274.37 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.78
LogP ≤ 514.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate with MolForge

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Related Compounds

1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane
CID 157367056
5-bromo-2-fluorobenzaldehyde;1-(5-bromo-2-fluorophenyl)ethanone;5-bromo-3-methyl-2H-indazole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
CID 159123165

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate (CID 172955822) is 1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate is C.C.C.C/C(=N\N)c1ccc(Br)cc1F.CC(=O)c1ccc(Br)cc1F.Cc1[nH]nc2cc(Br)ccc12.Cc1nn(C(=O)OC(C)(C)C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.Cc1nn(C(=O)OC(C)(C)C)c2cc(Br)ccc12.NN.O.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate?
The InChIKey is IJKNXUXORHDJFO-VWQKJGOASA-N. The full InChI is InChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H8BrFN2.C8H6BrFO.C8H7BrN2.3CH4.H4N2.H2O/c1-12-14-10-9-13(20-25-18(5,6)19(7,8)26-20)11-15(14)22(21-12)16(23)24-17(2,3)4;1-8-10-6-5-9(14)7-11(10)16(15-8)12(17)18-13(2,3)4;1-5(12-11)7-3-2-6(9)4-8(7)10;1-5(11)7-3-2-6(9)4-8(7)10;1-5-7-3-2-6(9)4-8(7)11-10-5;;;;1-2;/h9-11H,1-8H3;5-7H,1-4H3;2-4H,11H2,1H3;2-4H,1H3;2-4H,1H3,(H,10,11);3*1H4;1-2H2;1H2/b;;12-5+;;;;;;;.
What are the key properties of 1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate?
1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate has a molecular weight of 1426.78 g/mol, XLogP of 14.92, 3 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate is sourced from PubChem (CID 172955822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).