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

C8H13F2NO4S — CID 60922552

IUPAC2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(CC(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13F2NO4S/c9-7(10)3-11(4-8(12)13)6-1-2-16(14,15)5-6/h6-7H,1-5H2,(H,12,13)
InChIKeyZKDILUJCNWJIQD-UHFFFAOYSA-N
MW257.26 g/mol
LogP-0.17
Rot. Bonds5

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

2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60922552) has the molecular formula C8H13F2NO4S and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60922552
Molecular FormulaC8H13F2NO4S
Molecular Weight257.26 g/mol
Exact Mass257.05
IUPAC Name2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(CC(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13F2NO4S/c9-7(10)3-11(4-8(12)13)6-1-2-16(14,15)5-6/h6-7H,1-5H2,(H,12,13)
InChIKeyZKDILUJCNWJIQD-UHFFFAOYSA-N
XLogP-0.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60922552) is 2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is O=C(O)CN(CC(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is ZKDILUJCNWJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO4S/c9-7(10)3-11(4-8(12)13)6-1-2-16(14,15)5-6/h6-7H,1-5H2,(H,12,13).
What are the key properties of 2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 257.26 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60922552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).