3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

C17H14F3NO2S — CID 135461630

IUPAC3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCc1ccc(C)c(/N=C/C(C(=O)C(F)(F)F)=C(O)c2cccs2)c1
InChIInChI=1S/C17H14F3NO2S/c1-10-5-6-11(2)13(8-10)21-9-12(16(23)17(18,19)20)15(22)14-4-3-7-24-14/h3-9,22H,1-2H3/b15-12?,21-9+
InChIKeyYFOGMGFJECJXMP-RJCLNGOOSA-N
MW353.37 g/mol
LogP5.17
Rot. Bonds4

About 3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 135461630) has the molecular formula C17H14F3NO2S and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
PubChem CID135461630
Molecular FormulaC17H14F3NO2S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCc1ccc(C)c(/N=C/C(C(=O)C(F)(F)F)=C(O)c2cccs2)c1
InChIInChI=1S/C17H14F3NO2S/c1-10-5-6-11(2)13(8-10)21-9-12(16(23)17(18,19)20)15(22)14-4-3-7-24-14/h3-9,22H,1-2H3/b15-12?,21-9+
InChIKeyYFOGMGFJECJXMP-RJCLNGOOSA-N
XLogP5.17
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.37
LogP ≤ 55.17
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

(Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135459512
(Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one
CID 135450480
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
(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
methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate
CID 135449885
N-(2,5-dimethylphenyl)thiophene-2-carboxamide;ethane
CID 143815290
N-[(2,5-dimethylphenyl)carbamoyl]thiophene-2-carboxamide
CID 110866335
(2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione
CID 6374563
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
3-(3,4-dimethylphenyl)imino-1-thiophen-2-ylpropan-1-one
CID 91896845

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of 3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (CID 135461630) is 3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for 3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is Cc1ccc(C)c(/N=C/C(C(=O)C(F)(F)F)=C(O)c2cccs2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is YFOGMGFJECJXMP-RJCLNGOOSA-N. The full InChI is InChI=1S/C17H14F3NO2S/c1-10-5-6-11(2)13(8-10)21-9-12(16(23)17(18,19)20)15(22)14-4-3-7-24-14/h3-9,22H,1-2H3/b15-12?,21-9+.
What are the key properties of 3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 353.37 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 135461630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).