[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate

C13H7FN4O2 — CID 168609856

IUPAC[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate
SMILESCC(=O)Oc1ccc(F)c(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C13H7FN4O2/c1-8(19)20-10-2-3-11(14)12(4-10)18-13(7-17)9(5-15)6-16/h2-4,18H,1H3
InChIKeyNTBGPJDKXADSPO-UHFFFAOYSA-N
MW270.22 g/mol
LogP1.99
Rot. Bonds3

About [4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate

[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate (PubChem CID 168609856) has the molecular formula C13H7FN4O2 and a molecular weight of 270.22 g/mol. Its IUPAC name is [4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate.

Molecular Properties

Compound Name[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate
PubChem CID168609856
Molecular FormulaC13H7FN4O2
Molecular Weight270.22 g/mol
Exact Mass270.06
IUPAC Name[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate
SMILESCC(=O)Oc1ccc(F)c(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C13H7FN4O2/c1-8(19)20-10-2-3-11(14)12(4-10)18-13(7-17)9(5-15)6-16/h2-4,18H,1H3
InChIKeyNTBGPJDKXADSPO-UHFFFAOYSA-N
XLogP1.99
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate?
The IUPAC name of [4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate (CID 168609856) is [4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate.
What is the SMILES notation for [4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate?
The canonical SMILES for [4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate is CC(=O)Oc1ccc(F)c(NC(C#N)=C(C#N)C#N)c1.
What is the InChIKey of [4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate?
The InChIKey is NTBGPJDKXADSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN4O2/c1-8(19)20-10-2-3-11(14)12(4-10)18-13(7-17)9(5-15)6-16/h2-4,18H,1H3.
What are the key properties of [4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate?
[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate has a molecular weight of 270.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate is sourced from PubChem (CID 168609856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).