bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate

C11H13FN2O4 — CID 130219597

IUPACbis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate
SMILESCCC(F)(C(=O)OCCC#N)C(=O)OCCC#N
InChIInChI=1S/C11H13FN2O4/c1-2-11(12,9(15)17-7-3-5-13)10(16)18-8-4-6-14/h2-4,7-8H2,1H3
InChIKeyWVGATTULUNLDRR-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.02
Rot. Bonds7

About bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate

bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate (PubChem CID 130219597) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate.

Molecular Properties

Compound Namebis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate
PubChem CID130219597
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Namebis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate
SMILESCCC(F)(C(=O)OCCC#N)C(=O)OCCC#N
InChIInChI=1S/C11H13FN2O4/c1-2-11(12,9(15)17-7-3-5-13)10(16)18-8-4-6-14/h2-4,7-8H2,1H3
InChIKeyWVGATTULUNLDRR-UHFFFAOYSA-N
XLogP1.02
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.02
H-Bond Donors ≤ 50
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 bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate?
The IUPAC name of bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate (CID 130219597) is bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate.
What is the SMILES notation for bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate?
The canonical SMILES for bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate is CCC(F)(C(=O)OCCC#N)C(=O)OCCC#N.
What is the InChIKey of bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate?
The InChIKey is WVGATTULUNLDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-2-11(12,9(15)17-7-3-5-13)10(16)18-8-4-6-14/h2-4,7-8H2,1H3.
What are the key properties of bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate?
bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate has a molecular weight of 256.23 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate is sourced from PubChem (CID 130219597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).