4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one

C8H13F3N2O3S — CID 79886261

IUPAC4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one
SMILESCC1(C)C(=O)N(CCNCC(F)(F)F)S1(=O)=O
InChIInChI=1S/C8H13F3N2O3S/c1-7(2)6(14)13(17(7,15)16)4-3-12-5-8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyBIDAXGJQTYIWCG-UHFFFAOYSA-N
MW274.26 g/mol
LogP0.09
Rot. Bonds4

About 4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one

4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one (PubChem CID 79886261) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one
PubChem CID79886261
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one
SMILESCC1(C)C(=O)N(CCNCC(F)(F)F)S1(=O)=O
InChIInChI=1S/C8H13F3N2O3S/c1-7(2)6(14)13(17(7,15)16)4-3-12-5-8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyBIDAXGJQTYIWCG-UHFFFAOYSA-N
XLogP0.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-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

1,1-Difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate
CID 58332629
N-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 58468807
1,1,1-trifluoro-N-(1-propanoylazetidin-3-yl)methanesulfonamide
CID 68220936
N-(2-(N-methylnonafluorobutanesulfonamido)ethyl)propionamide
CID 86657621
2,2-dimethyl-N-[2-(trifluoromethylsulfonylamino)ethyl]propanamide
CID 89425392
N-[2-(trifluoromethylsulfonylamino)ethyl]propanamide
CID 89425423
2-methyl-N-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanamide
CID 117709128
N-[1-(trifluoromethylsulfonyl)azetidin-3-yl]acetamide
CID 117710540
C4F9SO2N(C2H4Nhcoc2H5)2
CID 131740799
C4F9SO2Nhc2H4nhcoc2H5
CID 131740800
N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)amino]ethyl]propanamide
CID 141271273
1-ethylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 142751673

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one?
The IUPAC name of 4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one (CID 79886261) is 4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one.
What is the SMILES notation for 4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one?
The canonical SMILES for 4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one is CC1(C)C(=O)N(CCNCC(F)(F)F)S1(=O)=O.
What is the InChIKey of 4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one?
The InChIKey is BIDAXGJQTYIWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3S/c1-7(2)6(14)13(17(7,15)16)4-3-12-5-8(9,10)11/h12H,3-5H2,1-2H3.
What are the key properties of 4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one?
4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one has a molecular weight of 274.26 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,1-dioxo-2-[2-(2,2,2-trifluoroethylamino)ethyl]thiazetidin-3-one is sourced from PubChem (CID 79886261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).