[2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate

C9H5ClF3NO4 — CID 118108598

IUPAC[2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(COc1ccnc(Cl)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C9H5ClF3NO4/c10-6-3-5(1-2-14-6)17-4-7(15)18-8(16)9(11,12)13/h1-3H,4H2
InChIKeyXRGLFUZSAMCHGF-UHFFFAOYSA-N
MW283.59 g/mol
LogP1.75
Rot. Bonds3

About [2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate

[2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate (PubChem CID 118108598) has the molecular formula C9H5ClF3NO4 and a molecular weight of 283.59 g/mol. Its IUPAC name is [2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate
PubChem CID118108598
Molecular FormulaC9H5ClF3NO4
Molecular Weight283.59 g/mol
Exact Mass282.99
IUPAC Name[2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(COc1ccnc(Cl)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C9H5ClF3NO4/c10-6-3-5(1-2-14-6)17-4-7(15)18-8(16)9(11,12)13/h1-3H,4H2
InChIKeyXRGLFUZSAMCHGF-UHFFFAOYSA-N
XLogP1.75
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.59
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate (CID 118108598) is [2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate is O=C(COc1ccnc(Cl)c1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is XRGLFUZSAMCHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO4/c10-6-3-5(1-2-14-6)17-4-7(15)18-8(16)9(11,12)13/h1-3H,4H2.
What are the key properties of [2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate?
[2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 283.59 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-4-pyridinyl)oxy]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118108598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).