4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole

C36H32BBrF6N4O2 — CID 87302327

IUPAC4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
SMILESCC1(C)OB(c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)OC1(C)C.FC(F)(F)c1cccc(Cn2cc3c(Br)cccc3n2)c1
InChIInChI=1S/C21H22BF3N2O2.C15H10BrF3N2/c1-19(2)20(3,4)29-22(28-19)17-9-6-10-18-16(17)13-27(26-18)12-14-7-5-8-15(11-14)21(23,24)25;16-13-5-2-6-14-12(13)9-21(20-14)8-10-3-1-4-11(7-10)15(17,18)19/h5-11,13H,12H2,1-4H3;1-7,9H,8H2
InChIKeyGBLUTRJVBGXCLM-UHFFFAOYSA-N
MW757.38 g/mol
LogP9.27
Rot. Bonds5

About 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole

4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole (PubChem CID 87302327) has the molecular formula C36H32BBrF6N4O2 and a molecular weight of 757.38 g/mol. Its IUPAC name is 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole.

Molecular Properties

Compound Name4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
PubChem CID87302327
Molecular FormulaC36H32BBrF6N4O2
Molecular Weight757.38 g/mol
Exact Mass756.17
IUPAC Name4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
SMILESCC1(C)OB(c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)OC1(C)C.FC(F)(F)c1cccc(Cn2cc3c(Br)cccc3n2)c1
InChIInChI=1S/C21H22BF3N2O2.C15H10BrF3N2/c1-19(2)20(3,4)29-22(28-19)17-9-6-10-18-16(17)13-27(26-18)12-14-7-5-8-15(11-14)21(23,24)25;16-13-5-2-6-14-12(13)9-21(20-14)8-10-3-1-4-11(7-10)15(17,18)19/h5-11,13H,12H2,1-4H3;1-7,9H,8H2
InChIKeyGBLUTRJVBGXCLM-UHFFFAOYSA-N
XLogP9.27
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.38
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole?
The IUPAC name of 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole (CID 87302327) is 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole.
What is the SMILES notation for 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole?
The canonical SMILES for 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole is CC1(C)OB(c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)OC1(C)C.FC(F)(F)c1cccc(Cn2cc3c(Br)cccc3n2)c1.
What is the InChIKey of 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole?
The InChIKey is GBLUTRJVBGXCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BF3N2O2.C15H10BrF3N2/c1-19(2)20(3,4)29-22(28-19)17-9-6-10-18-16(17)13-27(26-18)12-14-7-5-8-15(11-14)21(23,24)25;16-13-5-2-6-14-12(13)9-21(20-14)8-10-3-1-4-11(7-10)15(17,18)19/h5-11,13H,12H2,1-4H3;1-7,9H,8H2.
What are the key properties of 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole?
4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole has a molecular weight of 757.38 g/mol, XLogP of 9.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole is sourced from PubChem (CID 87302327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).