(Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one

C15H10F3NO2S — CID 135450480

IUPAC(Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one
SMILESO=C(C(/C=N/c1ccccc1)=C(\O)c1cccs1)C(F)(F)F
InChIInChI=1S/C15H10F3NO2S/c16-15(17,18)14(21)11(13(20)12-7-4-8-22-12)9-19-10-5-2-1-3-6-10/h1-9,20H/b13-11-,19-9+
InChIKeyVSFNTYRRYJCGIW-LCWOCYRDSA-N
MW325.31 g/mol
LogP4.55
Rot. Bonds4

About (Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one

(Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 135450480) has the molecular formula C15H10F3NO2S and a molecular weight of 325.31 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one
PubChem CID135450480
Molecular FormulaC15H10F3NO2S
Molecular Weight325.31 g/mol
Exact Mass325.04
IUPAC Name(Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one
SMILESO=C(C(/C=N/c1ccccc1)=C(\O)c1cccs1)C(F)(F)F
InChIInChI=1S/C15H10F3NO2S/c16-15(17,18)14(21)11(13(20)12-7-4-8-22-12)9-19-10-5-2-1-3-6-10/h1-9,20H/b13-11-,19-9+
InChIKeyVSFNTYRRYJCGIW-LCWOCYRDSA-N
XLogP4.55
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(4-bromophenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135759931
1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
CID 135538266
1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135514812
(Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
CID 135449876
(Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135459512
3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135461630
3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
CID 135496697
3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide
CID 173494071
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
(Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol
CID 58914155
methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate
CID 135449885

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one (CID 135450480) is (Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one is O=C(C(/C=N/c1ccccc1)=C(\O)c1cccs1)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is VSFNTYRRYJCGIW-LCWOCYRDSA-N. The full InChI is InChI=1S/C15H10F3NO2S/c16-15(17,18)14(21)11(13(20)12-7-4-8-22-12)9-19-10-5-2-1-3-6-10/h1-9,20H/b13-11-,19-9+.
What are the key properties of (Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one?
(Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 325.31 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 135450480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).