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

C10H17F2NO4 — CID 103090709

IUPAC4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NCCOCC(F)F)C(=O)O
InChIInChI=1S/C10H17F2NO4/c1-10(2,9(15)16)5-8(14)13-3-4-17-6-7(11)12/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRCOSNQSTWOQAOS-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.89
Rot. Bonds8

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

4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 103090709) has the molecular formula C10H17F2NO4 and a molecular weight of 253.24 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID103090709
Molecular FormulaC10H17F2NO4
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Name4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NCCOCC(F)F)C(=O)O
InChIInChI=1S/C10H17F2NO4/c1-10(2,9(15)16)5-8(14)13-3-4-17-6-7(11)12/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRCOSNQSTWOQAOS-UHFFFAOYSA-N
XLogP0.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 103090709) is 4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)NCCOCC(F)F)C(=O)O.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is RCOSNQSTWOQAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO4/c1-10(2,9(15)16)5-8(14)13-3-4-17-6-7(11)12/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 253.24 g/mol, XLogP of 0.89, 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]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103090709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).