2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole

C15H17BF3NO2 — CID 99973126

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole
SMILESCC1(C)OB(c2cc3ccc(C(F)(F)F)cc3[nH]2)OC1(C)C
InChIInChI=1S/C15H17BF3NO2/c1-13(2)14(3,4)22-16(21-13)12-7-9-5-6-10(15(17,18)19)8-11(9)20-12/h5-8,20H,1-4H3
InChIKeyAIDAEVJGIFTDHC-UHFFFAOYSA-N
MW311.11 g/mol
LogP3.49
Rot. Bonds1

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole (PubChem CID 99973126) has the molecular formula C15H17BF3NO2 and a molecular weight of 311.11 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole
PubChem CID99973126
Molecular FormulaC15H17BF3NO2
Molecular Weight311.11 g/mol
Exact Mass311.13
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole
SMILESCC1(C)OB(c2cc3ccc(C(F)(F)F)cc3[nH]2)OC1(C)C
InChIInChI=1S/C15H17BF3NO2/c1-13(2)14(3,4)22-16(21-13)12-7-9-5-6-10(15(17,18)19)8-11(9)20-12/h5-8,20H,1-4H3
InChIKeyAIDAEVJGIFTDHC-UHFFFAOYSA-N
XLogP3.49
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.11
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole (CID 99973126) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole is CC1(C)OB(c2cc3ccc(C(F)(F)F)cc3[nH]2)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole?
The InChIKey is AIDAEVJGIFTDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BF3NO2/c1-13(2)14(3,4)22-16(21-13)12-7-9-5-6-10(15(17,18)19)8-11(9)20-12/h5-8,20H,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole has a molecular weight of 311.11 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 99973126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).