2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one

C8H9F3OSe — CID 132515234

IUPAC2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one
SMILESCC1=C([Se]C(F)(F)F)CCCC1=O
InChIInChI=1S/C8H9F3OSe/c1-5-6(12)3-2-4-7(5)13-8(9,10)11/h2-4H2,1H3
InChIKeyORGVCZRTULSRRA-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.24
Rot. Bonds1

About 2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one

2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one (PubChem CID 132515234) has the molecular formula C8H9F3OSe and a molecular weight of 257.11 g/mol. Its IUPAC name is 2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one
PubChem CID132515234
Molecular FormulaC8H9F3OSe
Molecular Weight257.11 g/mol
Exact Mass257.98
IUPAC Name2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one
SMILESCC1=C([Se]C(F)(F)F)CCCC1=O
InChIInChI=1S/C8H9F3OSe/c1-5-6(12)3-2-4-7(5)13-8(9,10)11/h2-4H2,1H3
InChIKeyORGVCZRTULSRRA-UHFFFAOYSA-N
XLogP2.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one?
The IUPAC name of 2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one (CID 132515234) is 2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one is CC1=C([Se]C(F)(F)F)CCCC1=O.
What is the InChIKey of 2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one?
The InChIKey is ORGVCZRTULSRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3OSe/c1-5-6(12)3-2-4-7(5)13-8(9,10)11/h2-4H2,1H3.
What are the key properties of 2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one?
2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one has a molecular weight of 257.11 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(trifluoromethylselanyl)cyclohex-2-en-1-one is sourced from PubChem (CID 132515234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).