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

C8H7F2NOS — CID 7299906

IUPAC4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one
SMILES[H]/N=C(/CC(=O)c1cccs1)C(F)F
InChIInChI=1S/C8H7F2NOS/c9-8(10)5(11)4-6(12)7-2-1-3-13-7/h1-3,8,11H,4H2/b11-5-
InChIKeyOAYGQSABLGPQAK-WZUFQYTHSA-N
MW203.21 g/mol
LogP2.61
Rot. Bonds4

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

4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one (PubChem CID 7299906) has the molecular formula C8H7F2NOS and a molecular weight of 203.21 g/mol. Its IUPAC name is 4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one
PubChem CID7299906
Molecular FormulaC8H7F2NOS
Molecular Weight203.21 g/mol
Exact Mass203.02
IUPAC Name4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one
SMILES[H]/N=C(/CC(=O)c1cccs1)C(F)F
InChIInChI=1S/C8H7F2NOS/c9-8(10)5(11)4-6(12)7-2-1-3-13-7/h1-3,8,11H,4H2/b11-5-
InChIKeyOAYGQSABLGPQAK-WZUFQYTHSA-N
XLogP2.61
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one (CID 7299906) is 4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one is [H]/N=C(/CC(=O)c1cccs1)C(F)F.
What is the InChIKey of 4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one?
The InChIKey is OAYGQSABLGPQAK-WZUFQYTHSA-N. The full InChI is InChI=1S/C8H7F2NOS/c9-8(10)5(11)4-6(12)7-2-1-3-13-7/h1-3,8,11H,4H2/b11-5-.
What are the key properties of 4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one?
4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one has a molecular weight of 203.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-imino-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 7299906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).