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

C13H17FO2Se — CID 154713730

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

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

ethyl 3-fluoro-2-methyl-2-phenylselanylbutanoate (PubChem CID 154713730) has the molecular formula C13H17FO2Se and a molecular weight of 303.24 g/mol. Its IUPAC name is ethyl 3-fluoro-2-methyl-2-phenylselanylbutanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-methyl-2-phenylselanylbutanoate
PubChem CID154713730
Molecular FormulaC13H17FO2Se
Molecular Weight303.24 g/mol
Exact Mass304.04
IUPAC Nameethyl 3-fluoro-2-methyl-2-phenylselanylbutanoate
SMILESCCOC(=O)C(C)([Se]c1ccccc1)C(C)F
InChIInChI=1S/C13H17FO2Se/c1-4-16-12(15)13(3,10(2)14)17-11-8-6-5-7-9-11/h5-10H,4H2,1-3H3
InChIKeyZFEUZGZTDRKYCG-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-methyl-2-phenylselanylbutanoate?
The IUPAC name of ethyl 3-fluoro-2-methyl-2-phenylselanylbutanoate (CID 154713730) is ethyl 3-fluoro-2-methyl-2-phenylselanylbutanoate.
What is the SMILES notation for ethyl 3-fluoro-2-methyl-2-phenylselanylbutanoate?
The canonical SMILES for ethyl 3-fluoro-2-methyl-2-phenylselanylbutanoate is CCOC(=O)C(C)([Se]c1ccccc1)C(C)F.
What is the InChIKey of ethyl 3-fluoro-2-methyl-2-phenylselanylbutanoate?
The InChIKey is ZFEUZGZTDRKYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2Se/c1-4-16-12(15)13(3,10(2)14)17-11-8-6-5-7-9-11/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 3-fluoro-2-methyl-2-phenylselanylbutanoate?
ethyl 3-fluoro-2-methyl-2-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 3-fluoro-2-methyl-2-phenylselanylbutanoate is sourced from PubChem (CID 154713730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).