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

C15H17BBrF3N2O2 — CID 170854728

IUPAC6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole
SMILESCC1(C)OB(Cn2nc(C(F)(F)F)c3ccc(Br)cc32)OC1(C)C
InChIInChI=1S/C15H17BBrF3N2O2/c1-13(2)14(3,4)24-16(23-13)8-22-11-7-9(17)5-6-10(11)12(21-22)15(18,19)20/h5-7H,8H2,1-4H3
InChIKeyPSVGFNRRFKSHRC-UHFFFAOYSA-N
MW405.02 g/mol
LogP4.45
Rot. Bonds2

About 6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole

6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole (PubChem CID 170854728) has the molecular formula C15H17BBrF3N2O2 and a molecular weight of 405.02 g/mol. Its IUPAC name is 6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole.

Molecular Properties

Compound Name6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole
PubChem CID170854728
Molecular FormulaC15H17BBrF3N2O2
Molecular Weight405.02 g/mol
Exact Mass404.05
IUPAC Name6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole
SMILESCC1(C)OB(Cn2nc(C(F)(F)F)c3ccc(Br)cc32)OC1(C)C
InChIInChI=1S/C15H17BBrF3N2O2/c1-13(2)14(3,4)24-16(23-13)8-22-11-7-9(17)5-6-10(11)12(21-22)15(18,19)20/h5-7H,8H2,1-4H3
InChIKeyPSVGFNRRFKSHRC-UHFFFAOYSA-N
XLogP4.45
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.02
LogP ≤ 54.45
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 6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole?
The IUPAC name of 6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole (CID 170854728) is 6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole.
What is the SMILES notation for 6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole?
The canonical SMILES for 6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole is CC1(C)OB(Cn2nc(C(F)(F)F)c3ccc(Br)cc32)OC1(C)C.
What is the InChIKey of 6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole?
The InChIKey is PSVGFNRRFKSHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BBrF3N2O2/c1-13(2)14(3,4)24-16(23-13)8-22-11-7-9(17)5-6-10(11)12(21-22)15(18,19)20/h5-7H,8H2,1-4H3.
What are the key properties of 6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole?
6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole has a molecular weight of 405.02 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-(trifluoromethyl)indazole is sourced from PubChem (CID 170854728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).