2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate

C8H12F3NO4S — CID 43837529

IUPAC2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
SMILESO=C(CNC1CCS(=O)(=O)C1)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)5-16-7(13)3-12-6-1-2-17(14,15)4-6/h6,12H,1-5H2
InChIKeyVCXAYLPYCPQMCC-UHFFFAOYSA-N
MW275.25 g/mol
LogP-0.13
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate

2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate (PubChem CID 43837529) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
PubChem CID43837529
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
SMILESO=C(CNC1CCS(=O)(=O)C1)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)5-16-7(13)3-12-6-1-2-17(14,15)4-6/h6,12H,1-5H2
InChIKeyVCXAYLPYCPQMCC-UHFFFAOYSA-N
XLogP-0.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate (CID 43837529) is 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate is O=C(CNC1CCS(=O)(=O)C1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate?
The InChIKey is VCXAYLPYCPQMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c9-8(10,11)5-16-7(13)3-12-6-1-2-17(14,15)4-6/h6,12H,1-5H2.
What are the key properties of 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate?
2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate has a molecular weight of 275.25 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate is sourced from PubChem (CID 43837529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).