4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide

C16H13F3N2O2S — CID 3921734

IUPAC4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide
SMILESCc1ccc(C(=O)NN=C(CC(=O)c2cccs2)C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2O2S/c1-10-4-6-11(7-5-10)15(23)21-20-14(16(17,18)19)9-12(22)13-3-2-8-24-13/h2-8H,9H2,1H3,(H,21,23)
InChIKeyGQOKUNOAZLYGSC-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.98
Rot. Bonds5

About 4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide

4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide (PubChem CID 3921734) has the molecular formula C16H13F3N2O2S and a molecular weight of 354.35 g/mol. Its IUPAC name is 4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide
PubChem CID3921734
Molecular FormulaC16H13F3N2O2S
Molecular Weight354.35 g/mol
Exact Mass354.06
IUPAC Name4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide
SMILESCc1ccc(C(=O)NN=C(CC(=O)c2cccs2)C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2O2S/c1-10-4-6-11(7-5-10)15(23)21-20-14(16(17,18)19)9-12(22)13-3-2-8-24-13/h2-8H,9H2,1H3,(H,21,23)
InChIKeyGQOKUNOAZLYGSC-UHFFFAOYSA-N
XLogP3.98
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide?
The IUPAC name of 4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide (CID 3921734) is 4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide?
The canonical SMILES for 4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide is Cc1ccc(C(=O)NN=C(CC(=O)c2cccs2)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide?
The InChIKey is GQOKUNOAZLYGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2S/c1-10-4-6-11(7-5-10)15(23)21-20-14(16(17,18)19)9-12(22)13-3-2-8-24-13/h2-8H,9H2,1H3,(H,21,23).
What are the key properties of 4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide?
4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide has a molecular weight of 354.35 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide is sourced from PubChem (CID 3921734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).