ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate

C13H17FO2Se — CID 154714185

IUPACethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate
SMILESCCOC(=O)C(C)(F)C(C)[Se]c1ccccc1
InChIInChI=1S/C13H17FO2Se/c1-4-16-12(15)13(3,14)10(2)17-11-8-6-5-7-9-11/h5-10H,4H2,1-3H3
InChIKeyVYBBSVDYNCYSTB-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.12
Rot. Bonds5

About ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate

ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate (PubChem CID 154714185) has the molecular formula C13H17FO2Se and a molecular weight of 303.24 g/mol. Its IUPAC name is ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate
PubChem CID154714185
Molecular FormulaC13H17FO2Se
Molecular Weight303.24 g/mol
Exact Mass304.04
IUPAC Nameethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate
SMILESCCOC(=O)C(C)(F)C(C)[Se]c1ccccc1
InChIInChI=1S/C13H17FO2Se/c1-4-16-12(15)13(3,14)10(2)17-11-8-6-5-7-9-11/h5-10H,4H2,1-3H3
InChIKeyVYBBSVDYNCYSTB-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate 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 ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate?
The IUPAC name of ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate (CID 154714185) is ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate.
What is the SMILES notation for ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate?
The canonical SMILES for ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate is CCOC(=O)C(C)(F)C(C)[Se]c1ccccc1.
What is the InChIKey of ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate?
The InChIKey is VYBBSVDYNCYSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2Se/c1-4-16-12(15)13(3,14)10(2)17-11-8-6-5-7-9-11/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate?
ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate has a molecular weight of 303.24 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-methyl-3-phenylselanylbutanoate is sourced from PubChem (CID 154714185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).