phenylselanyl 2,2,2-trifluoroacetate

C8H5F3O2Se — CID 4186627

IUPACphenylselanyl 2,2,2-trifluoroacetate
SMILESO=C(O[Se]c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H5F3O2Se/c9-8(10,11)7(12)13-14-6-4-2-1-3-5-6/h1-5H
InChIKeyGWCHWQUSOOABIA-UHFFFAOYSA-N
MW269.08 g/mol
LogP1.04
Rot. Bonds2

About phenylselanyl 2,2,2-trifluoroacetate

phenylselanyl 2,2,2-trifluoroacetate (PubChem CID 4186627) has the molecular formula C8H5F3O2Se and a molecular weight of 269.08 g/mol. Its IUPAC name is phenylselanyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namephenylselanyl 2,2,2-trifluoroacetate
PubChem CID4186627
Molecular FormulaC8H5F3O2Se
Molecular Weight269.08 g/mol
Exact Mass269.94
IUPAC Namephenylselanyl 2,2,2-trifluoroacetate
SMILESO=C(O[Se]c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H5F3O2Se/c9-8(10,11)7(12)13-14-6-4-2-1-3-5-6/h1-5H
InChIKeyGWCHWQUSOOABIA-UHFFFAOYSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.08
LogP ≤ 51.04
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 phenylselanyl 2,2,2-trifluoroacetate?
The IUPAC name of phenylselanyl 2,2,2-trifluoroacetate (CID 4186627) is phenylselanyl 2,2,2-trifluoroacetate.
What is the SMILES notation for phenylselanyl 2,2,2-trifluoroacetate?
The canonical SMILES for phenylselanyl 2,2,2-trifluoroacetate is O=C(O[Se]c1ccccc1)C(F)(F)F.
What is the InChIKey of phenylselanyl 2,2,2-trifluoroacetate?
The InChIKey is GWCHWQUSOOABIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2Se/c9-8(10,11)7(12)13-14-6-4-2-1-3-5-6/h1-5H.
What are the key properties of phenylselanyl 2,2,2-trifluoroacetate?
phenylselanyl 2,2,2-trifluoroacetate has a molecular weight of 269.08 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenylselanyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 4186627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).