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

C36H32BBrF4N4O4 — CID 163635117

IUPAC4-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
SMILESCn1cc2c(-c3cc(F)c(C=O)c(F)c3)cccc2n1.Cn1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1.O=Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C15H10F2N2O.C14H19BN2O2.C7H3BrF2O/c1-19-7-11-10(3-2-4-15(11)18-19)9-5-13(16)12(8-20)14(17)6-9;1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-17(5)16-12;8-4-1-6(9)5(3-11)7(10)2-4/h2-8H,1H3;6-9H,1-5H3;1-3H
InChIKeyHZKSTTVXBWKTFO-UHFFFAOYSA-N
MW751.38 g/mol
LogP7.74
Rot. Bonds4

About 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

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 (PubChem CID 163635117) has the molecular formula C36H32BBrF4N4O4 and a molecular weight of 751.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID163635117
Molecular FormulaC36H32BBrF4N4O4
Molecular Weight751.38 g/mol
Exact Mass750.16
IUPAC Name4-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
SMILESCn1cc2c(-c3cc(F)c(C=O)c(F)c3)cccc2n1.Cn1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1.O=Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C15H10F2N2O.C14H19BN2O2.C7H3BrF2O/c1-19-7-11-10(3-2-4-15(11)18-19)9-5-13(16)12(8-20)14(17)6-9;1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-17(5)16-12;8-4-1-6(9)5(3-11)7(10)2-4/h2-8H,1H3;6-9H,1-5H3;1-3H
InChIKeyHZKSTTVXBWKTFO-UHFFFAOYSA-N
XLogP7.74
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.38
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,4-Bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazole-6-carbaldehyde
CID 157137868
6-Bromo-2-methylindazole;2,2-difluoro-2-[4-(2-methylindazol-6-yl)phenyl]acetic acid;ethyl 2,2-difluoro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 160394997
2-[[2,4-Bis(trifluoromethyl)phenyl]methyl]-3-bromoindazole-6-carbaldehyde;2-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole;1-bromopyrrolidine-2,5-dione
CID 157695534
(4-Bromo-2,6-difluorophenyl)methanamine;[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159074121
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c(-c3cc(F)c(C=O)c(F)c3)cccc2n1.Cn1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1.O=Cc1c(F)cc(Br)cc1F.
What is the InChIKey of 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?
The InChIKey is HZKSTTVXBWKTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O.C14H19BN2O2.C7H3BrF2O/c1-19-7-11-10(3-2-4-15(11)18-19)9-5-13(16)12(8-20)14(17)6-9;1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-17(5)16-12;8-4-1-6(9)5(3-11)7(10)2-4/h2-8H,1H3;6-9H,1-5H3;1-3H.
What are the key properties of 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?
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 has a molecular weight of 751.38 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163635117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).