2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol

C16H20BF3N2O3 — CID 178050796

IUPAC2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol
SMILESCn1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(O)C(F)(F)F)c2n1
InChIInChI=1S/C16H20BF3N2O3/c1-14(2)15(3,4)25-17(24-14)10-6-9-8-22(5)21-12(9)11(7-10)13(23)16(18,19)20/h6-8,13,23H,1-5H3
InChIKeyRVYKHPYKTVQONZ-UHFFFAOYSA-N
MW356.15 g/mol
LogP2.47
Rot. Bonds2

About 2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol

2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol (PubChem CID 178050796) has the molecular formula C16H20BF3N2O3 and a molecular weight of 356.15 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol
PubChem CID178050796
Molecular FormulaC16H20BF3N2O3
Molecular Weight356.15 g/mol
Exact Mass356.15
IUPAC Name2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol
SMILESCn1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(O)C(F)(F)F)c2n1
InChIInChI=1S/C16H20BF3N2O3/c1-14(2)15(3,4)25-17(24-14)10-6-9-8-22(5)21-12(9)11(7-10)13(23)16(18,19)20/h6-8,13,23H,1-5H3
InChIKeyRVYKHPYKTVQONZ-UHFFFAOYSA-N
XLogP2.47
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol (CID 178050796) is 2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol is Cn1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(O)C(F)(F)F)c2n1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol?
The InChIKey is RVYKHPYKTVQONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BF3N2O3/c1-14(2)15(3,4)25-17(24-14)10-6-9-8-22(5)21-12(9)11(7-10)13(23)16(18,19)20/h6-8,13,23H,1-5H3.
What are the key properties of 2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol?
2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol has a molecular weight of 356.15 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-7-yl]ethanol is sourced from PubChem (CID 178050796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).