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

C43H35BBr3F7N6O4 — CID 159147841

IUPAC5-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
SMILESCn1ncc2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c21.Cn1ncc2cc(Br)cc(F)c21.Fc1cc(Br)cc2cn[nH]c12.O=Cc1cc(Br)cc(F)c1F.O=Cc1cccc(F)c1F
InChIInChI=1S/C14H18BFN2O2.C8H6BrFN2.C7H3BrF2O.C7H4BrFN2.C7H4F2O/c1-13(2)14(3,4)20-15(19-13)10-6-9-8-17-18(5)12(9)11(16)7-10;1-12-8-5(4-11-12)2-6(9)3-7(8)10;8-5-1-4(3-11)7(10)6(9)2-5;8-5-1-4-3-10-11-7(4)6(9)2-5;8-6-3-1-2-5(4-10)7(6)9/h6-8H,1-5H3;2-4H,1H3;1-3H;1-3H,(H,10,11);1-4H
InChIKeyKIXIQFUVFADQTA-UHFFFAOYSA-N
MW1083.30 g/mol
LogP11.27
Rot. Bonds3

About 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

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 (PubChem CID 159147841) has the molecular formula C43H35BBr3F7N6O4 and a molecular weight of 1083.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID159147841
Molecular FormulaC43H35BBr3F7N6O4
Molecular Weight1083.30 g/mol
Exact Mass1080.03
IUPAC Name5-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
SMILESCn1ncc2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c21.Cn1ncc2cc(Br)cc(F)c21.Fc1cc(Br)cc2cn[nH]c12.O=Cc1cc(Br)cc(F)c1F.O=Cc1cccc(F)c1F
InChIInChI=1S/C14H18BFN2O2.C8H6BrFN2.C7H3BrF2O.C7H4BrFN2.C7H4F2O/c1-13(2)14(3,4)20-15(19-13)10-6-9-8-17-18(5)12(9)11(16)7-10;1-12-8-5(4-11-12)2-6(9)3-7(8)10;8-5-1-4(3-11)7(10)6(9)2-5;8-5-1-4-3-10-11-7(4)6(9)2-5;8-6-3-1-2-5(4-10)7(6)9/h6-8H,1-5H3;2-4H,1H3;1-3H;1-3H,(H,10,11);1-4H
InChIKeyKIXIQFUVFADQTA-UHFFFAOYSA-N
XLogP11.27
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.30
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-methyl-6-(trifluoromethyl)aniline;5-bromo-1-methyl-7-(trifluoromethyl)indazole;5-bromo-7-(trifluoromethyl)-1H-indazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole;2-methyl-6-(trifluoromethyl)aniline
CID 162250939
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde
CID 157341033
dipotassium;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;hydride;hydroxylamine;methane;1-methylindazole-5-carbaldehyde;oxido formate
CID 157635928
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
5-bromo-2,3-difluorobenzaldehyde;1-(5-bromo-2,3-difluorophenyl)-N-methylmethanimine;5-bromo-7-fluoro-1H-indazole;5-bromo-7-fluoro-1-(oxan-2-yl)indazole;carbanide;2,3-difluorobenzaldehyde;3,4-dihydro-2H-pyran;1,1-diiodoethane;ethane;7-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;iodoethane;methane;O-methylhydroxylamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-triiodoethane;triiodovanadium;hydrochloride
CID 159947459
5-bromo-1H-indazole;5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1-tritylindazole-3-carbaldehyde;methane
CID 161324078
5-bromo-6-fluoro-1H-indazole;4-bromo-5-fluoro-2-methylaniline;5-bromo-6-fluoro-1-methylindazole;6-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 161589374
sodium;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-1-methylindazole;6-fluoro-1-methylindazole-5-carbaldehyde;hydride;iodomethane;methane;molecular hydrogen
CID 161677507
4-bromobenzaldehyde;5-bromo-2-(cyclopropylmethyl)-3aH-indazol-2-ium;5-bromo-1-(cyclopropylmethyl)indazole;5-bromo-1H-indazole;bromomethylcyclopropane;4-[1-(cyclopropylmethyl)indazol-5-yl]benzaldehyde;1-(cyclopropylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161774180
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;1-methylindazole-5-carbaldehyde
CID 162031099
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;hydroxylamine;1-methylindazole-5-carbaldehyde
CID 162204210
4-Bromo-2,6-difluorobenzaldehyde;2,6-difluoro-4-(2-methylindazol-4-yl)benzaldehyde;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 163635117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c21.Cn1ncc2cc(Br)cc(F)c21.Fc1cc(Br)cc2cn[nH]c12.O=Cc1cc(Br)cc(F)c1F.O=Cc1cccc(F)c1F.
What is the InChIKey of 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?
The InChIKey is KIXIQFUVFADQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BFN2O2.C8H6BrFN2.C7H3BrF2O.C7H4BrFN2.C7H4F2O/c1-13(2)14(3,4)20-15(19-13)10-6-9-8-17-18(5)12(9)11(16)7-10;1-12-8-5(4-11-12)2-6(9)3-7(8)10;8-5-1-4(3-11)7(10)6(9)2-5;8-5-1-4-3-10-11-7(4)6(9)2-5;8-6-3-1-2-5(4-10)7(6)9/h6-8H,1-5H3;2-4H,1H3;1-3H;1-3H,(H,10,11);1-4H.
What are the key properties of 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?
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 has a molecular weight of 1083.30 g/mol, XLogP of 11.27, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159147841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).