2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate

C9H16F3NO4S — CID 59211724

IUPAC2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-4-8(2,3)7(14)17-6-5-13-18(15,16)9(10,11)12/h13H,4-6H2,1-3H3
InChIKeySFRRKNLXABXQID-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.40
Rot. Bonds6

About 2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate

2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate (PubChem CID 59211724) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate
PubChem CID59211724
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-4-8(2,3)7(14)17-6-5-13-18(15,16)9(10,11)12/h13H,4-6H2,1-3H3
InChIKeySFRRKNLXABXQID-UHFFFAOYSA-N
XLogP1.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate 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

(S)-Methyl 3,3-dimethyl-2-(trifluoromethylsulfonamido)butanoate
CID 72183443
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)ethyl 2-methylbutanoate
CID 23568284
[2-Methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate
CID 58079086
2-(Trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
CID 58114744
1-(Trifluoromethylsulfonylamino)propan-2-yl 2,2-dimethylbutanoate
CID 58403296
[3-Methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403300
[4,4,4-Trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403301
[4-Methyl-2-(trifluoromethylsulfonylamino)pentyl] 2,2-dimethylbutanoate
CID 58403303
2-(Trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate
CID 58403304
2-(Trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate
CID 58403306
1-(Trifluoromethylsulfonylamino)butan-2-yl 2,2-dimethylbutanoate
CID 58403310
2-(1,1,2,2-Tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate
CID 59940515

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate (CID 59211724) is 2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The InChIKey is SFRRKNLXABXQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-4-8(2,3)7(14)17-6-5-13-18(15,16)9(10,11)12/h13H,4-6H2,1-3H3.
What are the key properties of 2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate?
2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate has a molecular weight of 291.29 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59211724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).