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

C9H9F2NOS — CID 89214115

IUPAC4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one
SMILES[H]/N=C(/CC(=O)c1cccs1)C(C)(F)F
InChIInChI=1S/C9H9F2NOS/c1-9(10,11)8(12)5-6(13)7-3-2-4-14-7/h2-4,12H,5H2,1H3/b12-8-
InChIKeyGTACHSNDVJMWKH-WQLSENKSSA-N
MW217.24 g/mol
LogP3.00
Rot. Bonds4

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

4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one (PubChem CID 89214115) has the molecular formula C9H9F2NOS and a molecular weight of 217.24 g/mol. Its IUPAC name is 4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one
PubChem CID89214115
Molecular FormulaC9H9F2NOS
Molecular Weight217.24 g/mol
Exact Mass217.04
IUPAC Name4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one
SMILES[H]/N=C(/CC(=O)c1cccs1)C(C)(F)F
InChIInChI=1S/C9H9F2NOS/c1-9(10,11)8(12)5-6(13)7-3-2-4-14-7/h2-4,12H,5H2,1H3/b12-8-
InChIKeyGTACHSNDVJMWKH-WQLSENKSSA-N
XLogP3.00
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-4,4,4-trifluoro-1-(2-thienyl)-2-buten-1-one
CID 2058197
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
3-Amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one
CID 2850925
(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
2,2,3,3-Tetrafluoro-1-thiophen-2-ylpent-4-en-1-one
CID 178341187
(3Z)-4,4,4-trifluoro-3-hydroxyimino-1-(2-thienyl)butan-1-one
CID 6381316
N-[(1E)-4-oxo-4-(2-thienyl)-2-(trifluoromethyl)-1-azabut-1-enyl](tert-butoxy)c arboxamide
CID 6510834
(E)-4,4-difluoro-1-thiophen-2-yltridec-2-en-1-one
CID 101879744
4,4,4-Trifluoro-1-(5-methylthiophen-2-yl)butan-1-one
CID 58514958

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one?
The IUPAC name of 4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one (CID 89214115) is 4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one.
What is the SMILES notation for 4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one?
The canonical SMILES for 4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one is [H]/N=C(/CC(=O)c1cccs1)C(C)(F)F.
What is the InChIKey of 4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one?
The InChIKey is GTACHSNDVJMWKH-WQLSENKSSA-N. The full InChI is InChI=1S/C9H9F2NOS/c1-9(10,11)8(12)5-6(13)7-3-2-4-14-7/h2-4,12H,5H2,1H3/b12-8-.
What are the key properties of 4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one?
4,4-difluoro-3-imino-1-thiophen-2-ylpentan-1-one has a molecular weight of 217.24 g/mol, XLogP of 3.00, 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-ylpentan-1-one is sourced from PubChem (CID 89214115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).