2-[difluoro(phenylselanyl)methoxy]propyl acetate

C12H14F2O3Se — CID 11110088

IUPAC2-[difluoro(phenylselanyl)methoxy]propyl acetate
SMILESCC(=O)OCC(C)OC(F)(F)[Se]c1ccccc1
InChIInChI=1S/C12H14F2O3Se/c1-9(8-16-10(2)15)17-12(13,14)18-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyIOWWRQOAZJDKCQ-UHFFFAOYSA-N
MW323.20 g/mol
LogP1.53
Rot. Bonds6

About 2-[difluoro(phenylselanyl)methoxy]propyl acetate

2-[difluoro(phenylselanyl)methoxy]propyl acetate (PubChem CID 11110088) has the molecular formula C12H14F2O3Se and a molecular weight of 323.20 g/mol. Its IUPAC name is 2-[difluoro(phenylselanyl)methoxy]propyl acetate.

Molecular Properties

Compound Name2-[difluoro(phenylselanyl)methoxy]propyl acetate
PubChem CID11110088
Molecular FormulaC12H14F2O3Se
Molecular Weight323.20 g/mol
Exact Mass324.01
IUPAC Name2-[difluoro(phenylselanyl)methoxy]propyl acetate
SMILESCC(=O)OCC(C)OC(F)(F)[Se]c1ccccc1
InChIInChI=1S/C12H14F2O3Se/c1-9(8-16-10(2)15)17-12(13,14)18-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyIOWWRQOAZJDKCQ-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[difluoro(phenylselanyl)methoxy]propyl acetate 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-[difluoro(phenylselanyl)methoxy]propyl acetate?
The IUPAC name of 2-[difluoro(phenylselanyl)methoxy]propyl acetate (CID 11110088) is 2-[difluoro(phenylselanyl)methoxy]propyl acetate.
What is the SMILES notation for 2-[difluoro(phenylselanyl)methoxy]propyl acetate?
The canonical SMILES for 2-[difluoro(phenylselanyl)methoxy]propyl acetate is CC(=O)OCC(C)OC(F)(F)[Se]c1ccccc1.
What is the InChIKey of 2-[difluoro(phenylselanyl)methoxy]propyl acetate?
The InChIKey is IOWWRQOAZJDKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3Se/c1-9(8-16-10(2)15)17-12(13,14)18-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-[difluoro(phenylselanyl)methoxy]propyl acetate?
2-[difluoro(phenylselanyl)methoxy]propyl acetate has a molecular weight of 323.20 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(phenylselanyl)methoxy]propyl acetate is sourced from PubChem (CID 11110088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).