[3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid

C11H9BF2N2O4 — CID 79706584

IUPAC[3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid
SMILESO=c1[nH]c(=O)n(Cc2cc(F)cc(B(O)O)c2)cc1F
InChIInChI=1S/C11H9BF2N2O4/c13-8-2-6(1-7(3-8)12(19)20)4-16-5-9(14)10(17)15-11(16)18/h1-3,5,19-20H,4H2,(H,15,17,18)
InChIKeyLIJDXRCSHFJRIP-UHFFFAOYSA-N
MW282.01 g/mol
LogP-1.46
Rot. Bonds3

About [3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid

[3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 79706584) has the molecular formula C11H9BF2N2O4 and a molecular weight of 282.01 g/mol. Its IUPAC name is [3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid
PubChem CID79706584
Molecular FormulaC11H9BF2N2O4
Molecular Weight282.01 g/mol
Exact Mass282.06
IUPAC Name[3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid
SMILESO=c1[nH]c(=O)n(Cc2cc(F)cc(B(O)O)c2)cc1F
InChIInChI=1S/C11H9BF2N2O4/c13-8-2-6(1-7(3-8)12(19)20)4-16-5-9(14)10(17)15-11(16)18/h1-3,5,19-20H,4H2,(H,15,17,18)
InChIKeyLIJDXRCSHFJRIP-UHFFFAOYSA-N
XLogP-1.46
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.01
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
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 [3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid (CID 79706584) is [3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid is O=c1[nH]c(=O)n(Cc2cc(F)cc(B(O)O)c2)cc1F.
What is the InChIKey of [3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is LIJDXRCSHFJRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BF2N2O4/c13-8-2-6(1-7(3-8)12(19)20)4-16-5-9(14)10(17)15-11(16)18/h1-3,5,19-20H,4H2,(H,15,17,18).
What are the key properties of [3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid?
[3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 282.01 g/mol, XLogP of -1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 79706584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).