2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine

C17H25BF3NO2 — CID 169256351

IUPAC2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
SMILESCc1nc(C(C)(C)C)c(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BF3NO2/c1-10-12(18-23-15(5,6)16(7,8)24-18)9-11(17(19,20)21)13(22-10)14(2,3)4/h9H,1-8H3
InChIKeyMYENXIBCZIOMKS-UHFFFAOYSA-N
MW343.20 g/mol
LogP4.01
Rot. Bonds1

About 2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine

2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine (PubChem CID 169256351) has the molecular formula C17H25BF3NO2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
PubChem CID169256351
Molecular FormulaC17H25BF3NO2
Molecular Weight343.20 g/mol
Exact Mass343.19
IUPAC Name2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
SMILESCc1nc(C(C)(C)C)c(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BF3NO2/c1-10-12(18-23-15(5,6)16(7,8)24-18)9-11(17(19,20)21)13(22-10)14(2,3)4/h9H,1-8H3
InChIKeyMYENXIBCZIOMKS-UHFFFAOYSA-N
XLogP4.01
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine (CID 169256351) is 2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine is Cc1nc(C(C)(C)C)c(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine?
The InChIKey is MYENXIBCZIOMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BF3NO2/c1-10-12(18-23-15(5,6)16(7,8)24-18)9-11(17(19,20)21)13(22-10)14(2,3)4/h9H,1-8H3.
What are the key properties of 2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine?
2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine has a molecular weight of 343.20 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 169256351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).