4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one

C8H6F3NOS — CID 6935497

IUPAC4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one
SMILES[H]/N=C(/CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C8H6F3NOS/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-3,12H,4H2/b12-7-
InChIKeyGBZJQLJLELKLLW-GHXNOFRVSA-N
MW221.20 g/mol
LogP2.90
Rot. Bonds3

About 4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one

4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one (PubChem CID 6935497) has the molecular formula C8H6F3NOS and a molecular weight of 221.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one
PubChem CID6935497
Molecular FormulaC8H6F3NOS
Molecular Weight221.20 g/mol
Exact Mass221.01
IUPAC Name4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one
SMILES[H]/N=C(/CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C8H6F3NOS/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-3,12H,4H2/b12-7-
InChIKeyGBZJQLJLELKLLW-GHXNOFRVSA-N
XLogP2.90
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one 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

3-Amino-4,4,4-trifluoro-1-(2-thienyl)-2-buten-1-one
CID 2058197
3,3,3-Trifluoro-1-thiophen-2-ylpropan-1-one
CID 10535796
2,2-Difluoro-1-(thiophen-2-YL)ethanone
CID 11435114
3-Amino-4,4,5,5-tetrafluoro-1-(2-thienyl)-2-penten-1-one
CID 874109
(Z)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one
CID 2293735
4,4-Difluoro-1-(thien-2-yl)-3-(trifluoromethyl)but-3-en-1-one
CID 10978058
2-Thienyl(3,3,3-trifluoro-1-propenyl) ketone
CID 102234813
3-Amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one
CID 2850925
1-Thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one
CID 102253966
(3E)-3-(dimethylhydrazinylidene)-4,4,4-trifluoro-1-thiophen-2-ylbutan-1-one
CID 134992814
1-Thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977025
3,3-Difluoro-1-(thiophen-2-yl)hex-5-en-1-one
CID 168301366

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one (CID 6935497) is 4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one is [H]/N=C(/CC(=O)c1cccs1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one?
The InChIKey is GBZJQLJLELKLLW-GHXNOFRVSA-N. The full InChI is InChI=1S/C8H6F3NOS/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-3,12H,4H2/b12-7-.
What are the key properties of 4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one?
4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one has a molecular weight of 221.20 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-imino-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 6935497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).