2-fluoro-6-methyl-1,3,6,2-dioxazaborocane

C5H11BFNO2 — CID 11423674

IUPAC2-fluoro-6-methyl-1,3,6,2-dioxazaborocane
SMILESCN1CCOB(F)OCC1
InChIInChI=1S/C5H11BFNO2/c1-8-2-4-9-6(7)10-5-3-8/h2-5H2,1H3
InChIKeyFEFUGEVQFBBUMX-UHFFFAOYSA-N
MW146.96 g/mol
LogP-0.08
Rot. Bonds

About 2-fluoro-6-methyl-1,3,6,2-dioxazaborocane

2-fluoro-6-methyl-1,3,6,2-dioxazaborocane (PubChem CID 11423674) has the molecular formula C5H11BFNO2 and a molecular weight of 146.96 g/mol. Its IUPAC name is 2-fluoro-6-methyl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name2-fluoro-6-methyl-1,3,6,2-dioxazaborocane
PubChem CID11423674
Molecular FormulaC5H11BFNO2
Molecular Weight146.96 g/mol
Exact Mass147.09
IUPAC Name2-fluoro-6-methyl-1,3,6,2-dioxazaborocane
SMILESCN1CCOB(F)OCC1
InChIInChI=1S/C5H11BFNO2/c1-8-2-4-9-6(7)10-5-3-8/h2-5H2,1H3
InChIKeyFEFUGEVQFBBUMX-UHFFFAOYSA-N
XLogP-0.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.96
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-fluoro-6-methyl-1,3,6,2-dioxazaborocane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-1,3,6,2-dioxazaborocane?
The IUPAC name of 2-fluoro-6-methyl-1,3,6,2-dioxazaborocane (CID 11423674) is 2-fluoro-6-methyl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 2-fluoro-6-methyl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 2-fluoro-6-methyl-1,3,6,2-dioxazaborocane is CN1CCOB(F)OCC1.
What is the InChIKey of 2-fluoro-6-methyl-1,3,6,2-dioxazaborocane?
The InChIKey is FEFUGEVQFBBUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BFNO2/c1-8-2-4-9-6(7)10-5-3-8/h2-5H2,1H3.
What are the key properties of 2-fluoro-6-methyl-1,3,6,2-dioxazaborocane?
2-fluoro-6-methyl-1,3,6,2-dioxazaborocane has a molecular weight of 146.96 g/mol, XLogP of -0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 11423674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).