3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C12H17BFNO3 — CID 123823790

IUPAC3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1=O
InChIInChI=1S/C12H17BFNO3/c1-11(2)12(3,4)18-13(17-11)8-6-9(14)10(16)15(5)7-8/h6-7H,1-5H3
InChIKeyPJLARCVAEFZGAQ-UHFFFAOYSA-N
MW253.08 g/mol
LogP0.82
Rot. Bonds1

About 3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 123823790) has the molecular formula C12H17BFNO3 and a molecular weight of 253.08 g/mol. Its IUPAC name is 3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID123823790
Molecular FormulaC12H17BFNO3
Molecular Weight253.08 g/mol
Exact Mass253.13
IUPAC Name3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1=O
InChIInChI=1S/C12H17BFNO3/c1-11(2)12(3,4)18-13(17-11)8-6-9(14)10(16)15(5)7-8/h6-7H,1-5H3
InChIKeyPJLARCVAEFZGAQ-UHFFFAOYSA-N
XLogP0.82
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 123823790) is 3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1=O.
What is the InChIKey of 3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is PJLARCVAEFZGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO3/c1-11(2)12(3,4)18-13(17-11)8-6-9(14)10(16)15(5)7-8/h6-7H,1-5H3.
What are the key properties of 3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 253.08 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 123823790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).