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

C16H12F3NO3S — CID 135449876

IUPAC(Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
SMILESCOc1ccccc1/N=C/C(C(=O)C(F)(F)F)=C(/O)c1cccs1
InChIInChI=1S/C16H12F3NO3S/c1-23-12-6-3-2-5-11(12)20-9-10(15(22)16(17,18)19)14(21)13-7-4-8-24-13/h2-9,21H,1H3/b14-10-,20-9+
InChIKeyVGBMVNUHVVZDDM-VZFOHHPHSA-N
MW355.34 g/mol
LogP4.56
Rot. Bonds5

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

(Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 135449876) has the molecular formula C16H12F3NO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
PubChem CID135449876
Molecular FormulaC16H12F3NO3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name(Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
SMILESCOc1ccccc1/N=C/C(C(=O)C(F)(F)F)=C(/O)c1cccs1
InChIInChI=1S/C16H12F3NO3S/c1-23-12-6-3-2-5-11(12)20-9-10(15(22)16(17,18)19)14(21)13-7-4-8-24-13/h2-9,21H,1H3/b14-10-,20-9+
InChIKeyVGBMVNUHVVZDDM-VZFOHHPHSA-N
XLogP4.56
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one
CID 135450480
1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
CID 135538266
3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135461630
(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-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135514812
(Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135459512
1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
CID 135496700
methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate
CID 135449885
ethyl 2-(2-methoxyphenyl)imino-2-thiophen-2-ylacetate
CID 13255863
methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate
CID 166436991
(Z)-1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135529614
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one (CID 135449876) is (Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one is COc1ccccc1/N=C/C(C(=O)C(F)(F)F)=C(/O)c1cccs1.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is VGBMVNUHVVZDDM-VZFOHHPHSA-N. The full InChI is InChI=1S/C16H12F3NO3S/c1-23-12-6-3-2-5-11(12)20-9-10(15(22)16(17,18)19)14(21)13-7-4-8-24-13/h2-9,21H,1H3/b14-10-,20-9+.
What are the key properties of (Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one?
(Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 355.34 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 135449876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).