3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid

C7H11F2NO3 — CID 82820750

IUPAC3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCC(F)F
InChIInChI=1S/C7H11F2NO3/c1-7(2,6(12)13)5(11)10-3-4(8)9/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyJZYPNGGGTKPMQH-UHFFFAOYSA-N
MW195.16 g/mol
LogP0.48
Rot. Bonds4

About 3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid

3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82820750) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is 3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82820750
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCC(F)F
InChIInChI=1S/C7H11F2NO3/c1-7(2,6(12)13)5(11)10-3-4(8)9/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyJZYPNGGGTKPMQH-UHFFFAOYSA-N
XLogP0.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid (CID 82820750) is 3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)NCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is JZYPNGGGTKPMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-7(2,6(12)13)5(11)10-3-4(8)9/h4H,3H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid?
3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 195.16 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylamino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82820750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).