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

C12H14BF4NO2 — CID 123860100

IUPAC3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cnc(C(F)(F)F)c(F)c2)OC1(C)C
InChIInChI=1S/C12H14BF4NO2/c1-10(2)11(3,4)20-13(19-10)7-5-8(14)9(18-6-7)12(15,16)17/h5-6H,1-4H3
InChIKeyQVUUYXCNDUEIRV-UHFFFAOYSA-N
MW291.05 g/mol
LogP2.54
Rot. Bonds1

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

3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (PubChem CID 123860100) has the molecular formula C12H14BF4NO2 and a molecular weight of 291.05 g/mol. Its IUPAC name is 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
PubChem CID123860100
Molecular FormulaC12H14BF4NO2
Molecular Weight291.05 g/mol
Exact Mass291.11
IUPAC Name3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cnc(C(F)(F)F)c(F)c2)OC1(C)C
InChIInChI=1S/C12H14BF4NO2/c1-10(2)11(3,4)20-13(19-10)7-5-8(14)9(18-6-7)12(15,16)17/h5-6H,1-4H3
InChIKeyQVUUYXCNDUEIRV-UHFFFAOYSA-N
XLogP2.54
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.05
LogP ≤ 52.54
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 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (CID 123860100) is 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is CC1(C)OB(c2cnc(C(F)(F)F)c(F)c2)OC1(C)C.
What is the InChIKey of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The InChIKey is QVUUYXCNDUEIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BF4NO2/c1-10(2)11(3,4)20-13(19-10)7-5-8(14)9(18-6-7)12(15,16)17/h5-6H,1-4H3.
What are the key properties of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 291.05 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 123860100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).