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

C16H12F3NO3S — CID 135538266

IUPAC1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
SMILESCOc1ccc(/N=C/C(C(=O)C(F)(F)F)=C(O)c2cccs2)cc1
InChIInChI=1S/C16H12F3NO3S/c1-23-11-6-4-10(5-7-11)20-9-12(15(22)16(17,18)19)14(21)13-3-2-8-24-13/h2-9,21H,1H3/b14-12?,20-9+
InChIKeyHQOHXPADJLYXLY-UAUYVBJBSA-N
MW355.34 g/mol
LogP4.56
Rot. Bonds5

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

1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 135538266) has the molecular formula C16H12F3NO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
PubChem CID135538266
Molecular FormulaC16H12F3NO3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
SMILESCOc1ccc(/N=C/C(C(=O)C(F)(F)F)=C(O)c2cccs2)cc1
InChIInChI=1S/C16H12F3NO3S/c1-23-11-6-4-10(5-7-11)20-9-12(15(22)16(17,18)19)14(21)13-3-2-8-24-13/h2-9,21H,1H3/b14-12?,20-9+
InChIKeyHQOHXPADJLYXLY-UAUYVBJBSA-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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one (CID 135538266) is 1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one is COc1ccc(/N=C/C(C(=O)C(F)(F)F)=C(O)c2cccs2)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is HQOHXPADJLYXLY-UAUYVBJBSA-N. The full InChI is InChI=1S/C16H12F3NO3S/c1-23-11-6-4-10(5-7-11)20-9-12(15(22)16(17,18)19)14(21)13-3-2-8-24-13/h2-9,21H,1H3/b14-12?,20-9+.
What are the key properties of 1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one?
1,1,1-trifluoro-4-hydroxy-3-[(4-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 1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 135538266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).