2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C14H18BFN4O2 — CID 59243297

IUPAC2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-n3cc(CF)nn3)nc2)OC1(C)C
InChIInChI=1S/C14H18BFN4O2/c1-13(2)14(3,4)22-15(21-13)10-5-6-12(17-8-10)20-9-11(7-16)18-19-20/h5-6,8-9H,7H2,1-4H3
InChIKeyLUPLBSJGRIMODS-UHFFFAOYSA-N
MW304.13 g/mol
LogP1.43
Rot. Bonds3

About 2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 59243297) has the molecular formula C14H18BFN4O2 and a molecular weight of 304.13 g/mol. Its IUPAC name is 2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID59243297
Molecular FormulaC14H18BFN4O2
Molecular Weight304.13 g/mol
Exact Mass304.15
IUPAC Name2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-n3cc(CF)nn3)nc2)OC1(C)C
InChIInChI=1S/C14H18BFN4O2/c1-13(2)14(3,4)22-15(21-13)10-5-6-12(17-8-10)20-9-11(7-16)18-19-20/h5-6,8-9H,7H2,1-4H3
InChIKeyLUPLBSJGRIMODS-UHFFFAOYSA-N
XLogP1.43
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 59243297) is 2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(-n3cc(CF)nn3)nc2)OC1(C)C.
What is the InChIKey of 2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is LUPLBSJGRIMODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BFN4O2/c1-13(2)14(3,4)22-15(21-13)10-5-6-12(17-8-10)20-9-11(7-16)18-19-20/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 304.13 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(fluoromethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 59243297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).