3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole

C16H20BF3N2O2 — CID 123995461

IUPAC3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole
SMILESCc1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2nn1CC(F)(F)F
InChIInChI=1S/C16H20BF3N2O2/c1-10-12-8-11(17-23-14(2,3)15(4,5)24-17)6-7-13(12)21-22(10)9-16(18,19)20/h6-8H,9H2,1-5H3
InChIKeyRDUHPOFHXZKJEB-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.21
Rot. Bonds2

About 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole

3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole (PubChem CID 123995461) has the molecular formula C16H20BF3N2O2 and a molecular weight of 340.15 g/mol. Its IUPAC name is 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole.

Molecular Properties

Compound Name3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole
PubChem CID123995461
Molecular FormulaC16H20BF3N2O2
Molecular Weight340.15 g/mol
Exact Mass340.16
IUPAC Name3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole
SMILESCc1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2nn1CC(F)(F)F
InChIInChI=1S/C16H20BF3N2O2/c1-10-12-8-11(17-23-14(2,3)15(4,5)24-17)6-7-13(12)21-22(10)9-16(18,19)20/h6-8H,9H2,1-5H3
InChIKeyRDUHPOFHXZKJEB-UHFFFAOYSA-N
XLogP3.21
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 53.21
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 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole?
The IUPAC name of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole (CID 123995461) is 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole.
What is the SMILES notation for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole?
The canonical SMILES for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole is Cc1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2nn1CC(F)(F)F.
What is the InChIKey of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole?
The InChIKey is RDUHPOFHXZKJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BF3N2O2/c1-10-12-8-11(17-23-14(2,3)15(4,5)24-17)6-7-13(12)21-22(10)9-16(18,19)20/h6-8H,9H2,1-5H3.
What are the key properties of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole?
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole has a molecular weight of 340.15 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)indazole is sourced from PubChem (CID 123995461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).