2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

C8H4ClF3NO3- — CID 2463144

IUPAC2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESO=C([O-])Cn1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C8H5ClF3NO3/c9-5-1-4(8(10,11)12)2-13(7(5)16)3-6(14)15/h1-2H,3H2,(H,14,15)/p-1
InChIKeyDMFPEEFRMXLMLJ-UHFFFAOYSA-M
MW254.57 g/mol
LogP0.27
Rot. Bonds2

About 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 2463144) has the molecular formula C8H4ClF3NO3- and a molecular weight of 254.57 g/mol. Its IUPAC name is 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Name2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID2463144
Molecular FormulaC8H4ClF3NO3-
Molecular Weight254.57 g/mol
Exact Mass253.98
IUPAC Name2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESO=C([O-])Cn1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C8H5ClF3NO3/c9-5-1-4(8(10,11)12)2-13(7(5)16)3-6(14)15/h1-2H,3H2,(H,14,15)/p-1
InChIKeyDMFPEEFRMXLMLJ-UHFFFAOYSA-M
XLogP0.27
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.57
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (CID 2463144) is 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is O=C([O-])Cn1cc(C(F)(F)F)cc(Cl)c1=O.
What is the InChIKey of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is DMFPEEFRMXLMLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5ClF3NO3/c9-5-1-4(8(10,11)12)2-13(7(5)16)3-6(14)15/h1-2H,3H2,(H,14,15)/p-1.
What are the key properties of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 254.57 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 2463144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).