3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate

C8H6F4N2O6-2 — CID 58616385

IUPAC3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate
SMILESO=C([O-])C(F)(F)C(=O)NCCNC(=O)C(F)(F)C(=O)[O-]
InChIInChI=1S/C8H8F4N2O6/c9-7(10,5(17)18)3(15)13-1-2-14-4(16)8(11,12)6(19)20/h1-2H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/p-2
InChIKeySODKRYGPKYTLON-UHFFFAOYSA-L
MW302.14 g/mol
LogP-4.01
Rot. Bonds7

About 3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate

3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate (PubChem CID 58616385) has the molecular formula C8H6F4N2O6-2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Name3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate
PubChem CID58616385
Molecular FormulaC8H6F4N2O6-2
Molecular Weight302.14 g/mol
Exact Mass302.02
IUPAC Name3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate
SMILESO=C([O-])C(F)(F)C(=O)NCCNC(=O)C(F)(F)C(=O)[O-]
InChIInChI=1S/C8H8F4N2O6/c9-7(10,5(17)18)3(15)13-1-2-14-4(16)8(11,12)6(19)20/h1-2H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/p-2
InChIKeySODKRYGPKYTLON-UHFFFAOYSA-L
XLogP-4.01
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 5-4.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate?
The IUPAC name of 3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate (CID 58616385) is 3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for 3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for 3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate is O=C([O-])C(F)(F)C(=O)NCCNC(=O)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate?
The InChIKey is SODKRYGPKYTLON-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8F4N2O6/c9-7(10,5(17)18)3(15)13-1-2-14-4(16)8(11,12)6(19)20/h1-2H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/p-2.
What are the key properties of 3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate?
3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate has a molecular weight of 302.14 g/mol, XLogP of -4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 58616385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).