1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine

C8H12F3NO2S — CID 115513774

IUPAC1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCCCC(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)3-1-4-12-7-2-5-15(13,14)6-7/h2,5,7,12H,1,3-4,6H2
InChIKeyOWYDRCWSUAIJEY-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.23
Rot. Bonds4

About 1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine

1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine (PubChem CID 115513774) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine
PubChem CID115513774
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCCCC(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)3-1-4-12-7-2-5-15(13,14)6-7/h2,5,7,12H,1,3-4,6H2
InChIKeyOWYDRCWSUAIJEY-UHFFFAOYSA-N
XLogP1.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Butylamino)-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13809525
1,1-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydrothiophen-3-amine
CID 60696570
1,1-dioxo-N-(2,2,2-trifluoroethyl)-2,3-dihydrothiophen-3-amine
CID 65706583
N-(2,2-difluoroethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 65706981
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 65708515
1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydrothiophen-3-amine
CID 65708553
N-(2-fluoroethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80693750
N-(3-fluoropropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 81107076
N-(1,1-difluoropropan-2-yl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 102869686
2-[[(1,1-Dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367362
1,1-dioxo-N-(6,6,6-trifluorohexan-2-yl)-2,3-dihydrothiophen-3-amine
CID 113533833
1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine
CID 116615631

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine?
The IUPAC name of 1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine (CID 115513774) is 1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine?
The canonical SMILES for 1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine is O=S1(=O)C=CC(NCCCC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine?
The InChIKey is OWYDRCWSUAIJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c9-8(10,11)3-1-4-12-7-2-5-15(13,14)6-7/h2,5,7,12H,1,3-4,6H2.
What are the key properties of 1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine?
1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine has a molecular weight of 243.25 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 115513774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).