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

C55H59BBr4F2N6O8 — CID 159123165

IUPAC5-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
SMILESCC(=O)c1cc(Br)ccc1F.Cc1[nH]nc2ccc(Br)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12.O=Cc1cc(Br)ccc1F
InChIInChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H6BrFO.C8H7BrN2.C7H4BrFO/c1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4;1-8-10-7-9(14)5-6-11(10)16(15-8)12(17)18-13(2,3)4;1-5(11)7-4-6(9)2-3-8(7)10;1-5-7-4-6(9)2-3-8(7)11-10-5;8-6-1-2-7(9)5(3-6)4-10/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3;2-4H,1H3,(H,10,11);1-4H
InChIKeyKFYJURPBOJSOLE-UHFFFAOYSA-N
MW1300.53 g/mol
LogP15.14
Rot. Bonds3

About 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

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 (PubChem CID 159123165) has the molecular formula C55H59BBr4F2N6O8 and a molecular weight of 1300.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID159123165
Molecular FormulaC55H59BBr4F2N6O8
Molecular Weight1300.53 g/mol
Exact Mass1296.12
IUPAC Name5-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
SMILESCC(=O)c1cc(Br)ccc1F.Cc1[nH]nc2ccc(Br)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12.O=Cc1cc(Br)ccc1F
InChIInChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H6BrFO.C8H7BrN2.C7H4BrFO/c1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4;1-8-10-7-9(14)5-6-11(10)16(15-8)12(17)18-13(2,3)4;1-5(11)7-4-6(9)2-3-8(7)10;1-5-7-4-6(9)2-3-8(7)11-10-5;8-6-1-2-7(9)5(3-6)4-10/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3;2-4H,1H3,(H,10,11);1-4H
InChIKeyKFYJURPBOJSOLE-UHFFFAOYSA-N
XLogP15.14
TPSA169.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.53
LogP ≤ 515.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 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-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole;5-bromo-7-fluoro-1-methylindazole;2,3-difluorobenzaldehyde;7-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159147841
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cc(Br)ccc1F.Cc1[nH]nc2ccc(Br)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12.O=Cc1cc(Br)ccc1F.
What is the InChIKey of 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?
The InChIKey is KFYJURPBOJSOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H6BrFO.C8H7BrN2.C7H4BrFO/c1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4;1-8-10-7-9(14)5-6-11(10)16(15-8)12(17)18-13(2,3)4;1-5(11)7-4-6(9)2-3-8(7)10;1-5-7-4-6(9)2-3-8(7)11-10-5;8-6-1-2-7(9)5(3-6)4-10/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3;2-4H,1H3,(H,10,11);1-4H.
What are the key properties of 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?
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 has a molecular weight of 1300.53 g/mol, XLogP of 15.14, 3 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159123165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).