2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate

C9H5Cl3F3NO3 — CID 610988

IUPAC2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
SMILESO=C(COc1nc(Cl)c(Cl)cc1Cl)OCC(F)(F)F
InChIInChI=1S/C9H5Cl3F3NO3/c10-4-1-5(11)8(16-7(4)12)18-2-6(17)19-3-9(13,14)15/h1H,2-3H2
InChIKeyXADUFCKJBSLVAP-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.53
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate

2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate (PubChem CID 610988) has the molecular formula C9H5Cl3F3NO3 and a molecular weight of 338.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
PubChem CID610988
Molecular FormulaC9H5Cl3F3NO3
Molecular Weight338.50 g/mol
Exact Mass336.93
IUPAC Name2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
SMILESO=C(COc1nc(Cl)c(Cl)cc1Cl)OCC(F)(F)F
InChIInChI=1S/C9H5Cl3F3NO3/c10-4-1-5(11)8(16-7(4)12)18-2-6(17)19-3-9(13,14)15/h1H,2-3H2
InChIKeyXADUFCKJBSLVAP-UHFFFAOYSA-N
XLogP3.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.53
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 2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate (CID 610988) is 2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate is O=C(COc1nc(Cl)c(Cl)cc1Cl)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
The InChIKey is XADUFCKJBSLVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3F3NO3/c10-4-1-5(11)8(16-7(4)12)18-2-6(17)19-3-9(13,14)15/h1H,2-3H2.
What are the key properties of 2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate has a molecular weight of 338.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 610988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).