[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate

C11H8ClF3N2O2 — CID 152734901

IUPAC[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate
SMILESCC(=O)OCC(C#N)c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C11H8ClF3N2O2/c1-6(18)19-5-7(4-16)9-2-8(11(13,14)15)3-10(12)17-9/h2-3,7H,5H2,1H3
InChIKeyZYJZBGLOLWELNX-UHFFFAOYSA-N
MW292.64 g/mol
LogP2.92
Rot. Bonds3

About [2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate

[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate (PubChem CID 152734901) has the molecular formula C11H8ClF3N2O2 and a molecular weight of 292.64 g/mol. Its IUPAC name is [2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate.

Molecular Properties

Compound Name[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate
PubChem CID152734901
Molecular FormulaC11H8ClF3N2O2
Molecular Weight292.64 g/mol
Exact Mass292.02
IUPAC Name[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate
SMILESCC(=O)OCC(C#N)c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C11H8ClF3N2O2/c1-6(18)19-5-7(4-16)9-2-8(11(13,14)15)3-10(12)17-9/h2-3,7H,5H2,1H3
InChIKeyZYJZBGLOLWELNX-UHFFFAOYSA-N
XLogP2.92
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.64
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate?
The IUPAC name of [2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate (CID 152734901) is [2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate.
What is the SMILES notation for [2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate?
The canonical SMILES for [2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate is CC(=O)OCC(C#N)c1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of [2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate?
The InChIKey is ZYJZBGLOLWELNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O2/c1-6(18)19-5-7(4-16)9-2-8(11(13,14)15)3-10(12)17-9/h2-3,7H,5H2,1H3.
What are the key properties of [2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate?
[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate has a molecular weight of 292.64 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl] acetate is sourced from PubChem (CID 152734901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).