ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate

C13H13F2N3O2 — CID 87216672

IUPACethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate
SMILESCCOC(=O)C(C#N)=NN(CC)c1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2N3O2/c1-3-18(9-5-6-10(14)11(15)7-9)17-12(8-16)13(19)20-4-2/h5-7H,3-4H2,1-2H3
InChIKeyRKQUNYYQSVHWGL-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate

ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate (PubChem CID 87216672) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate
PubChem CID87216672
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Nameethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate
SMILESCCOC(=O)C(C#N)=NN(CC)c1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2N3O2/c1-3-18(9-5-6-10(14)11(15)7-9)17-12(8-16)13(19)20-4-2/h5-7H,3-4H2,1-2H3
InChIKeyRKQUNYYQSVHWGL-UHFFFAOYSA-N
XLogP2.23
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate (CID 87216672) is ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate is CCOC(=O)C(C#N)=NN(CC)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate?
The InChIKey is RKQUNYYQSVHWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-3-18(9-5-6-10(14)11(15)7-9)17-12(8-16)13(19)20-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate?
ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate has a molecular weight of 281.26 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[(3,4-difluorophenyl)-ethylhydrazinylidene]acetate is sourced from PubChem (CID 87216672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).