[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate

C10H6F5N3O3 — CID 139567533

IUPAC[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate
SMILESN#CCN(CC#N)C(=O)C(=O)OC/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C10H6F5N3O3/c11-6(7(12)10(13,14)15)5-21-9(20)8(19)18(3-1-16)4-2-17/h3-5H2/b7-6+
InChIKeyFRFIYKZCLSZYBX-VOTSOKGWSA-N
MW311.17 g/mol
LogP1.12
Rot. Bonds4

About [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate

[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate (PubChem CID 139567533) has the molecular formula C10H6F5N3O3 and a molecular weight of 311.17 g/mol. Its IUPAC name is [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate
PubChem CID139567533
Molecular FormulaC10H6F5N3O3
Molecular Weight311.17 g/mol
Exact Mass311.03
IUPAC Name[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate
SMILESN#CCN(CC#N)C(=O)C(=O)OC/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C10H6F5N3O3/c11-6(7(12)10(13,14)15)5-21-9(20)8(19)18(3-1-16)4-2-17/h3-5H2/b7-6+
InChIKeyFRFIYKZCLSZYBX-VOTSOKGWSA-N
XLogP1.12
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate?
The IUPAC name of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate (CID 139567533) is [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate.
What is the SMILES notation for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate?
The canonical SMILES for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate is N#CCN(CC#N)C(=O)C(=O)OC/C(F)=C(\F)C(F)(F)F.
What is the InChIKey of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate?
The InChIKey is FRFIYKZCLSZYBX-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H6F5N3O3/c11-6(7(12)10(13,14)15)5-21-9(20)8(19)18(3-1-16)4-2-17/h3-5H2/b7-6+.
What are the key properties of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate?
[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate has a molecular weight of 311.17 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[bis(cyanomethyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).