2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one

C12H18BFO3 — CID 138958451

IUPAC2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
SMILESCC1(C)OB(C2=C(F)C(=O)CCC2)OC1(C)C
InChIInChI=1S/C12H18BFO3/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(15)10(8)14/h5-7H2,1-4H3
InChIKeyAFVFCWIBHHPFMC-UHFFFAOYSA-N
MW240.08 g/mol
LogP2.59
Rot. Bonds1

About 2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one

2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one (PubChem CID 138958451) has the molecular formula C12H18BFO3 and a molecular weight of 240.08 g/mol. Its IUPAC name is 2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
PubChem CID138958451
Molecular FormulaC12H18BFO3
Molecular Weight240.08 g/mol
Exact Mass240.13
IUPAC Name2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
SMILESCC1(C)OB(C2=C(F)C(=O)CCC2)OC1(C)C
InChIInChI=1S/C12H18BFO3/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(15)10(8)14/h5-7H2,1-4H3
InChIKeyAFVFCWIBHHPFMC-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.08
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one 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-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one (CID 138958451) is 2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one is CC1(C)OB(C2=C(F)C(=O)CCC2)OC1(C)C.
What is the InChIKey of 2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
The InChIKey is AFVFCWIBHHPFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BFO3/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(15)10(8)14/h5-7H2,1-4H3.
What are the key properties of 2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one has a molecular weight of 240.08 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 138958451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).