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

C13H17BF3NO2 — CID 119081463

IUPAC2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F
InChIInChI=1S/C13H17BF3NO2/c1-8-10(13(15,16)17)6-9(7-18-8)14-19-11(2,3)12(4,5)20-14/h6-7H,1-5H3
InChIKeyQKVFYHQBUSWQHS-UHFFFAOYSA-N
MW287.09 g/mol
LogP2.71
Rot. Bonds1

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

2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine (PubChem CID 119081463) has the molecular formula C13H17BF3NO2 and a molecular weight of 287.09 g/mol. Its IUPAC name is 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
PubChem CID119081463
Molecular FormulaC13H17BF3NO2
Molecular Weight287.09 g/mol
Exact Mass287.13
IUPAC Name2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F
InChIInChI=1S/C13H17BF3NO2/c1-8-10(13(15,16)17)6-9(7-18-8)14-19-11(2,3)12(4,5)20-14/h6-7H,1-5H3
InChIKeyQKVFYHQBUSWQHS-UHFFFAOYSA-N
XLogP2.71
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.09
LogP ≤ 52.71
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-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine (CID 119081463) is 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine is Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine?
The InChIKey is QKVFYHQBUSWQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO2/c1-8-10(13(15,16)17)6-9(7-18-8)14-19-11(2,3)12(4,5)20-14/h6-7H,1-5H3.
What are the key properties of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine?
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine has a molecular weight of 287.09 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 119081463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).