phenylseleninyl 2,2,2-trifluoroacetate

C8H5F3O3Se — CID 15145659

IUPACphenylseleninyl 2,2,2-trifluoroacetate
SMILESO=C(O[Se](=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H5F3O3Se/c9-8(10,11)7(12)14-15(13)6-4-2-1-3-5-6/h1-5H
InChIKeyREJRJUCVRJBETC-UHFFFAOYSA-N
MW285.08 g/mol
LogP0.92
Rot. Bonds2

About phenylseleninyl 2,2,2-trifluoroacetate

phenylseleninyl 2,2,2-trifluoroacetate (PubChem CID 15145659) has the molecular formula C8H5F3O3Se and a molecular weight of 285.08 g/mol. Its IUPAC name is phenylseleninyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namephenylseleninyl 2,2,2-trifluoroacetate
PubChem CID15145659
Molecular FormulaC8H5F3O3Se
Molecular Weight285.08 g/mol
Exact Mass285.94
IUPAC Namephenylseleninyl 2,2,2-trifluoroacetate
SMILESO=C(O[Se](=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H5F3O3Se/c9-8(10,11)7(12)14-15(13)6-4-2-1-3-5-6/h1-5H
InChIKeyREJRJUCVRJBETC-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 phenylseleninyl 2,2,2-trifluoroacetate?
The IUPAC name of phenylseleninyl 2,2,2-trifluoroacetate (CID 15145659) is phenylseleninyl 2,2,2-trifluoroacetate.
What is the SMILES notation for phenylseleninyl 2,2,2-trifluoroacetate?
The canonical SMILES for phenylseleninyl 2,2,2-trifluoroacetate is O=C(O[Se](=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of phenylseleninyl 2,2,2-trifluoroacetate?
The InChIKey is REJRJUCVRJBETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O3Se/c9-8(10,11)7(12)14-15(13)6-4-2-1-3-5-6/h1-5H.
What are the key properties of phenylseleninyl 2,2,2-trifluoroacetate?
phenylseleninyl 2,2,2-trifluoroacetate has a molecular weight of 285.08 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylseleninyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 15145659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).