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

C12H13F3N2O2S — CID 6116976

IUPAC2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide
SMILESCC(C)C(=O)N/N=C(/CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O2S/c1-7(2)11(19)17-16-10(12(13,14)15)6-8(18)9-4-3-5-20-9/h3-5,7H,6H2,1-2H3,(H,17,19)/b16-10-
InChIKeyZNVDTWGUWMCFOM-YBEGLDIGSA-N
MW306.31 g/mol
LogP3.01
Rot. Bonds5

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

2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide (PubChem CID 6116976) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide
PubChem CID6116976
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Name2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide
SMILESCC(C)C(=O)N/N=C(/CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O2S/c1-7(2)11(19)17-16-10(12(13,14)15)6-8(18)9-4-3-5-20-9/h3-5,7H,6H2,1-2H3,(H,17,19)/b16-10-
InChIKeyZNVDTWGUWMCFOM-YBEGLDIGSA-N
XLogP3.01
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.01
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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Related Compounds

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
2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide
CID 6323013
N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 123536512
3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide
CID 87270428
3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 172959957
N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide
CID 58237865
N-[4-(2-methylpropanoylamino)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 26679935
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1-thiophen-2-ylethanone
CID 55010317
N-[(Z)-(2-fluoro-2-methyl-5-thiophen-2-ylhex-5-en-3-ylidene)amino]-2-hydroxybenzamide
CID 89214113
1-thiophen-2-ylpropan-1-one
CID 26179
4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one
CID 10922579

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide?
The IUPAC name of 2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide (CID 6116976) is 2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide.
What is the SMILES notation for 2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide?
The canonical SMILES for 2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide is CC(C)C(=O)N/N=C(/CC(=O)c1cccs1)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide?
The InChIKey is ZNVDTWGUWMCFOM-YBEGLDIGSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c1-7(2)11(19)17-16-10(12(13,14)15)6-8(18)9-4-3-5-20-9/h3-5,7H,6H2,1-2H3,(H,17,19)/b16-10-.
What are the key properties of 2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide?
2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide has a molecular weight of 306.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide is sourced from PubChem (CID 6116976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).