4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid

C8H13F2NO4 — CID 103090708

IUPAC4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCOCC(F)F
InChIInChI=1S/C8H13F2NO4/c9-6(10)5-15-4-3-11-7(12)1-2-8(13)14/h6H,1-5H2,(H,11,12)(H,13,14)
InChIKeyWMBSIJYMNVVVGW-UHFFFAOYSA-N
MW225.19 g/mol
LogP0.25
Rot. Bonds8

About 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid

4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid (PubChem CID 103090708) has the molecular formula C8H13F2NO4 and a molecular weight of 225.19 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid
PubChem CID103090708
Molecular FormulaC8H13F2NO4
Molecular Weight225.19 g/mol
Exact Mass225.08
IUPAC Name4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCOCC(F)F
InChIInChI=1S/C8H13F2NO4/c9-6(10)5-15-4-3-11-7(12)1-2-8(13)14/h6H,1-5H2,(H,11,12)(H,13,14)
InChIKeyWMBSIJYMNVVVGW-UHFFFAOYSA-N
XLogP0.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid (CID 103090708) is 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCOCC(F)F.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid?
The InChIKey is WMBSIJYMNVVVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO4/c9-6(10)5-15-4-3-11-7(12)1-2-8(13)14/h6H,1-5H2,(H,11,12)(H,13,14).
What are the key properties of 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid?
4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid has a molecular weight of 225.19 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 103090708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).