3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate

C17H11F3O2Se — CID 162397570

IUPAC3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate
SMILESO=C(OCC#C[Se]c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C17H11F3O2Se/c18-17(19,20)14-8-4-9-15(12-14)23-11-5-10-22-16(21)13-6-2-1-3-7-13/h1-4,6-9,12H,10H2
InChIKeyCWWKWRXELUUOCS-UHFFFAOYSA-N
MW383.23 g/mol
LogP2.85
Rot. Bonds3

About 3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate

3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate (PubChem CID 162397570) has the molecular formula C17H11F3O2Se and a molecular weight of 383.23 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate
PubChem CID162397570
Molecular FormulaC17H11F3O2Se
Molecular Weight383.23 g/mol
Exact Mass383.99
IUPAC Name3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate
SMILESO=C(OCC#C[Se]c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C17H11F3O2Se/c18-17(19,20)14-8-4-9-15(12-14)23-11-5-10-22-16(21)13-6-2-1-3-7-13/h1-4,6-9,12H,10H2
InChIKeyCWWKWRXELUUOCS-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)selanylprop-2-ynyl benzoate
CID 162397569
3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate
CID 162397607
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 126727259
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
CID 132967041
CID 132967041
naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780
bromo 3-(trifluoromethyl)benzoate
CID 121344380
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
[2-(benzhydrylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854042

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate (CID 162397570) is 3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate is O=C(OCC#C[Se]c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate?
The InChIKey is CWWKWRXELUUOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O2Se/c18-17(19,20)14-8-4-9-15(12-14)23-11-5-10-22-16(21)13-6-2-1-3-7-13/h1-4,6-9,12H,10H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate?
3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate has a molecular weight of 383.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate is sourced from PubChem (CID 162397570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).