(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one

C11H8ClF3OSe — CID 101207021

IUPAC(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one
SMILESC[Se]/C(=C\C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3OSe/c1-17-9(6-10(16)11(13,14)15)7-2-4-8(12)5-3-7/h2-6H,1H3/b9-6-
InChIKeyCGXYXRWRWHJUTL-TWGQIWQCSA-N
MW327.59 g/mol
LogP3.56
Rot. Bonds3

About (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one

(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one (PubChem CID 101207021) has the molecular formula C11H8ClF3OSe and a molecular weight of 327.59 g/mol. Its IUPAC name is (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one
PubChem CID101207021
Molecular FormulaC11H8ClF3OSe
Molecular Weight327.59 g/mol
Exact Mass327.94
IUPAC Name(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one
SMILESC[Se]/C(=C\C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3OSe/c1-17-9(6-10(16)11(13,14)15)7-2-4-8(12)5-3-7/h2-6H,1H3/b9-6-
InChIKeyCGXYXRWRWHJUTL-TWGQIWQCSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.59
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Chlorobenzalpinacolone
CID 5388510
4-(4-Chlorophenyl)-3-buten-2-one
CID 736572
(E)-4-(2-Chloro-phenyl)-but-3-en-2-one
CID 5372820
(E)-4-(3-Chloro-phenyl)-but-3-en-2-one
CID 5373975
1-(2'-Chlorophenyl)penta-1,4-dien-3-one
CID 11665560
1-(4-Chlorophenyl)-5-phenyl-1,4-pentadien-3-one
CID 6024866
4-(2,4-Dichlorophenyl)but-3-en-2-one
CID 5849647
(6E)-6-[(E)-3-(4-chlorophenyl)prop-2-enylidene]cyclohex-2-en-1-one
CID 155667035
(4E)-5-(4-chlorophenyl)penta-1,4-dien-3-one
CID 19969182
(E)-4-(2-Chloro-6-fluoro-phenyl)-but-3-en-2-one
CID 5373895
1-(4-Chlorophenyl)-4-methylpent-1-en-3-one
CID 5913388
(E)-1,1,1-Trifluoro-4-(4-chlorophenyl)-3-butene-2-one
CID 9991647

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one?
The IUPAC name of (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one (CID 101207021) is (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one?
The canonical SMILES for (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one is C[Se]/C(=C\C(=O)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one?
The InChIKey is CGXYXRWRWHJUTL-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H8ClF3OSe/c1-17-9(6-10(16)11(13,14)15)7-2-4-8(12)5-3-7/h2-6H,1H3/b9-6-.
What are the key properties of (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one?
(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one has a molecular weight of 327.59 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-methylselanylbut-3-en-2-one is sourced from PubChem (CID 101207021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).