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

C14H17BF3NO4 — CID 131324290

IUPACmethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(F)(F)F
InChIInChI=1S/C14H17BF3NO4/c1-12(2)13(3,4)23-15(22-12)8-6-9(11(20)21-5)10(19-7-8)14(16,17)18/h6-7H,1-5H3
InChIKeyWARLZVRBFQLYFW-UHFFFAOYSA-N
MW331.10 g/mol
LogP2.19
Rot. Bonds2

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

methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 131324290) has the molecular formula C14H17BF3NO4 and a molecular weight of 331.10 g/mol. Its IUPAC name is methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID131324290
Molecular FormulaC14H17BF3NO4
Molecular Weight331.10 g/mol
Exact Mass331.12
IUPAC Namemethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(F)(F)F
InChIInChI=1S/C14H17BF3NO4/c1-12(2)13(3,4)23-15(22-12)8-6-9(11(20)21-5)10(19-7-8)14(16,17)18/h6-7H,1-5H3
InChIKeyWARLZVRBFQLYFW-UHFFFAOYSA-N
XLogP2.19
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.10
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate (CID 131324290) is methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(F)(F)F.
What is the InChIKey of methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is WARLZVRBFQLYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BF3NO4/c1-12(2)13(3,4)23-15(22-12)8-6-9(11(20)21-5)10(19-7-8)14(16,17)18/h6-7H,1-5H3.
What are the key properties of methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 331.10 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 131324290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).