2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C8H12F3NO4 — CID 131061518

IUPAC2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCC(COC)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO4/c1-3-7(4-16-2,6(14)15)12-5(13)8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyWZDCUMYAVKNJBW-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.54
Rot. Bonds5

About 2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 131061518) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID131061518
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCC(COC)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO4/c1-3-7(4-16-2,6(14)15)12-5(13)8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyWZDCUMYAVKNJBW-UHFFFAOYSA-N
XLogP0.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 131061518) is 2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CCC(COC)(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is WZDCUMYAVKNJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-3-7(4-16-2,6(14)15)12-5(13)8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 243.18 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 131061518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).