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

C21H22BF3N2O2 — CID 68553448

IUPAC4-(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
InChIInChI=1S/C21H22BF3N2O2/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/h5-11,13H,12H2,1-4H3
InChIKeyURMRILRXDKFIDU-UHFFFAOYSA-N
MW402.23 g/mol
LogP4.40
Rot. Bonds3

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 68553448) has the molecular formula C21H22BF3N2O2 and a molecular weight of 402.23 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
PubChem CID68553448
Molecular FormulaC21H22BF3N2O2
Molecular Weight402.23 g/mol
Exact Mass402.17
IUPAC Name4-(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
InChIInChI=1S/C21H22BF3N2O2/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/h5-11,13H,12H2,1-4H3
InChIKeyURMRILRXDKFIDU-UHFFFAOYSA-N
XLogP4.40
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole (CID 68553448) is 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole?
The canonical SMILES for 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.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole?
The InChIKey is URMRILRXDKFIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BF3N2O2/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/h5-11,13H,12H2,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 402.23 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole is sourced from PubChem (CID 68553448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).