2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide

C16H12F3N3O4S — CID 6323013

IUPAC2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C(\CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C16H12F3N3O4S/c17-16(18,19)14(9-12(23)13-2-1-7-27-13)20-21-15(24)8-10-3-5-11(6-4-10)22(25)26/h1-7H,8-9H2,(H,21,24)/b20-14+
InChIKeyRXFFCLQVYXWTLQ-XSFVSMFZSA-N
MW399.35 g/mol
LogP3.51
Rot. Bonds7

About 2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide

2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide (PubChem CID 6323013) has the molecular formula C16H12F3N3O4S and a molecular weight of 399.35 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide
PubChem CID6323013
Molecular FormulaC16H12F3N3O4S
Molecular Weight399.35 g/mol
Exact Mass399.05
IUPAC Name2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C(\CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C16H12F3N3O4S/c17-16(18,19)14(9-12(23)13-2-1-7-27-13)20-21-15(24)8-10-3-5-11(6-4-10)22(25)26/h1-7H,8-9H2,(H,21,24)/b20-14+
InChIKeyRXFFCLQVYXWTLQ-XSFVSMFZSA-N
XLogP3.51
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide
CID 6116976
tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate
CID 3131610
2-chloro-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide
CID 5161810
N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 123536512
2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64640924
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 12012700
2,2,2-trifluoro-N-[4-[(E)-C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide
CID 7114942
2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide
CID 3429215
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 126263054
3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide
CID 87270428
N-[(4-nitrophenyl)methylsulfonyl]thiophene-2-carboxamide
CID 86997903

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide?
The IUPAC name of 2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide (CID 6323013) is 2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C(\CC(=O)c1cccs1)C(F)(F)F.
What is the InChIKey of 2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide?
The InChIKey is RXFFCLQVYXWTLQ-XSFVSMFZSA-N. The full InChI is InChI=1S/C16H12F3N3O4S/c17-16(18,19)14(9-12(23)13-2-1-7-27-13)20-21-15(24)8-10-3-5-11(6-4-10)22(25)26/h1-7H,8-9H2,(H,21,24)/b20-14+.
What are the key properties of 2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide?
2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide has a molecular weight of 399.35 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide is sourced from PubChem (CID 6323013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).