tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate

C13H15F3N2O3S — CID 3131610

IUPACtert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate
SMILESCC(C)(C)OC(=O)NN=C(CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C13H15F3N2O3S/c1-12(2,3)21-11(20)18-17-10(13(14,15)16)7-8(19)9-5-4-6-22-9/h4-6H,7H2,1-3H3,(H,18,20)
InChIKeyMBRWQETWSAHZCX-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate

tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate (PubChem CID 3131610) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate
PubChem CID3131610
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Nametert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate
SMILESCC(C)(C)OC(=O)NN=C(CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C13H15F3N2O3S/c1-12(2,3)21-11(20)18-17-10(13(14,15)16)7-8(19)9-5-4-6-22-9/h4-6H,7H2,1-3H3,(H,18,20)
InChIKeyMBRWQETWSAHZCX-UHFFFAOYSA-N
XLogP3.76
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide
CID 6116976
tert-butyl N-[(Z)-1-thiophen-2-ylpropylideneamino]carbamate
CID 8972522
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)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide
CID 6323013
3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide
CID 87270428
tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate
CID 71508403
methyl N-[(Z)-1-thiophen-2-ylpropylideneamino]carbamate
CID 8972617
tert-butyl N-(3-amino-1-oxo-1-thiophen-2-ylpropan-2-yl)carbamate
CID 67508736
3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 172959957
tert-butyl N-[(Z)-thiophen-2-ylmethylideneamino]carbamate
CID 5399730
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate
CID 132578613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate?
The IUPAC name of tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate (CID 3131610) is tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate?
The canonical SMILES for tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate is CC(C)(C)OC(=O)NN=C(CC(=O)c1cccs1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate?
The InChIKey is MBRWQETWSAHZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-12(2,3)21-11(20)18-17-10(13(14,15)16)7-8(19)9-5-4-6-22-9/h4-6H,7H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate?
tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate has a molecular weight of 336.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate is sourced from PubChem (CID 3131610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).