2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C11H11BFNO4 — CID 50896237

IUPAC2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccc(F)cc2)OC(=O)C1
InChIInChI=1S/C11H11BFNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKeyVRWBUFHGNOFGKX-UHFFFAOYSA-N
MW251.02 g/mol
LogP-0.45
Rot. Bonds1

About 2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 50896237) has the molecular formula C11H11BFNO4 and a molecular weight of 251.02 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID50896237
Molecular FormulaC11H11BFNO4
Molecular Weight251.02 g/mol
Exact Mass251.08
IUPAC Name2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccc(F)cc2)OC(=O)C1
InChIInChI=1S/C11H11BFNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKeyVRWBUFHGNOFGKX-UHFFFAOYSA-N
XLogP-0.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.02
LogP ≤ 5-0.45
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 2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 50896237) is 2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(c2ccc(F)cc2)OC(=O)C1.
What is the InChIKey of 2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is VRWBUFHGNOFGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BFNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 251.02 g/mol, XLogP of -0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 50896237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).