5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine

C12H15BF3NO2S — CID 125424779

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine
SMILESCC1(C)OB(c2ccc(SC(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C12H15BF3NO2S/c1-10(2)11(3,4)19-13(18-10)8-5-6-9(17-7-8)20-12(14,15)16/h5-7H,1-4H3
InChIKeyYFRGTXMBWRBOLL-UHFFFAOYSA-N
MW305.13 g/mol
LogP2.99
Rot. Bonds2

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine (PubChem CID 125424779) has the molecular formula C12H15BF3NO2S and a molecular weight of 305.13 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine
PubChem CID125424779
Molecular FormulaC12H15BF3NO2S
Molecular Weight305.13 g/mol
Exact Mass305.09
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine
SMILESCC1(C)OB(c2ccc(SC(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C12H15BF3NO2S/c1-10(2)11(3,4)19-13(18-10)8-5-6-9(17-7-8)20-12(14,15)16/h5-7H,1-4H3
InChIKeyYFRGTXMBWRBOLL-UHFFFAOYSA-N
XLogP2.99
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 52.99
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 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine (CID 125424779) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine is CC1(C)OB(c2ccc(SC(F)(F)F)nc2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine?
The InChIKey is YFRGTXMBWRBOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF3NO2S/c1-10(2)11(3,4)19-13(18-10)8-5-6-9(17-7-8)20-12(14,15)16/h5-7H,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine has a molecular weight of 305.13 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethylsulfanyl)pyridine is sourced from PubChem (CID 125424779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).