2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid

C9H13F3N2O5 — CID 61327296

IUPAC2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)COCC(=O)O
InChIInChI=1S/C9H13F3N2O5/c1-14(7(16)3-19-4-8(17)18)2-6(15)13-5-9(10,11)12/h2-5H2,1H3,(H,13,15)(H,17,18)
InChIKeyIJNGAUZGFLKWGW-UHFFFAOYSA-N
MW286.21 g/mol
LogP-0.78
Rot. Bonds7

About 2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid

2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid (PubChem CID 61327296) has the molecular formula C9H13F3N2O5 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid
PubChem CID61327296
Molecular FormulaC9H13F3N2O5
Molecular Weight286.21 g/mol
Exact Mass286.08
IUPAC Name2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)COCC(=O)O
InChIInChI=1S/C9H13F3N2O5/c1-14(7(16)3-19-4-8(17)18)2-6(15)13-5-9(10,11)12/h2-5H2,1H3,(H,13,15)(H,17,18)
InChIKeyIJNGAUZGFLKWGW-UHFFFAOYSA-N
XLogP-0.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid (CID 61327296) is 2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid is CN(CC(=O)NCC(F)(F)F)C(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is IJNGAUZGFLKWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O5/c1-14(7(16)3-19-4-8(17)18)2-6(15)13-5-9(10,11)12/h2-5H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid?
2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 286.21 g/mol, XLogP of -0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61327296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).