4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole

C14H16BF3N2O2 — CID 68666071

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole
SMILESCC1(C)OB(c2ccc(C(F)(F)F)c3[nH]ncc23)OC1(C)C
InChIInChI=1S/C14H16BF3N2O2/c1-12(2)13(3,4)22-15(21-12)10-6-5-9(14(16,17)18)11-8(10)7-19-20-11/h5-7H,1-4H3,(H,19,20)
InChIKeyGRPZTCCRPPNGAZ-UHFFFAOYSA-N
MW312.10 g/mol
LogP2.88
Rot. Bonds1

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole (PubChem CID 68666071) has the molecular formula C14H16BF3N2O2 and a molecular weight of 312.10 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole
PubChem CID68666071
Molecular FormulaC14H16BF3N2O2
Molecular Weight312.10 g/mol
Exact Mass312.13
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole
SMILESCC1(C)OB(c2ccc(C(F)(F)F)c3[nH]ncc23)OC1(C)C
InChIInChI=1S/C14H16BF3N2O2/c1-12(2)13(3,4)22-15(21-12)10-6-5-9(14(16,17)18)11-8(10)7-19-20-11/h5-7H,1-4H3,(H,19,20)
InChIKeyGRPZTCCRPPNGAZ-UHFFFAOYSA-N
XLogP2.88
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.10
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-7-(trifluoromethyl)-1H-indazole?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole (CID 68666071) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole is CC1(C)OB(c2ccc(C(F)(F)F)c3[nH]ncc23)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole?
The InChIKey is GRPZTCCRPPNGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BF3N2O2/c1-12(2)13(3,4)22-15(21-12)10-6-5-9(14(16,17)18)11-8(10)7-19-20-11/h5-7H,1-4H3,(H,19,20).
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole has a molecular weight of 312.10 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole is sourced from PubChem (CID 68666071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).