2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid

C9H13F3N2O6 — CID 63826737

IUPAC2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid
SMILESO=C(O)COCC(=O)NC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H13F3N2O6/c10-9(11,12)5-19-2-1-13-8(18)14-6(15)3-20-4-7(16)17/h1-5H2,(H,16,17)(H2,13,14,15,18)
InChIKeyXFWYPNLVXTYFOD-UHFFFAOYSA-N
MW302.21 g/mol
LogP-0.51
Rot. Bonds8

About 2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid

2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid (PubChem CID 63826737) has the molecular formula C9H13F3N2O6 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid
PubChem CID63826737
Molecular FormulaC9H13F3N2O6
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid
SMILESO=C(O)COCC(=O)NC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H13F3N2O6/c10-9(11,12)5-19-2-1-13-8(18)14-6(15)3-20-4-7(16)17/h1-5H2,(H,16,17)(H2,13,14,15,18)
InChIKeyXFWYPNLVXTYFOD-UHFFFAOYSA-N
XLogP-0.51
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid (CID 63826737) is 2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid is O=C(O)COCC(=O)NC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid?
The InChIKey is XFWYPNLVXTYFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O6/c10-9(11,12)5-19-2-1-13-8(18)14-6(15)3-20-4-7(16)17/h1-5H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid?
2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid has a molecular weight of 302.21 g/mol, XLogP of -0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]ethoxy]acetic acid is sourced from PubChem (CID 63826737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).