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

C8H12F3NO4S — CID 60839388

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)5-12(3-7(13)14)6-1-2-17(15,16)4-6/h6H,1-5H2,(H,13,14)
InChIKeyLCRQDRWICOZTQR-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.12
Rot. Bonds4

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

2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 60839388) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID60839388
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)5-12(3-7(13)14)6-1-2-17(15,16)4-6/h6H,1-5H2,(H,13,14)
InChIKeyLCRQDRWICOZTQR-UHFFFAOYSA-N
XLogP0.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 60839388) is 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LCRQDRWICOZTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c9-8(10,11)5-12(3-7(13)14)6-1-2-17(15,16)4-6/h6H,1-5H2,(H,13,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 275.25 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 60839388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).