propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

C11H12F3NO3 — CID 55027031

IUPACpropan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCC(C)OC(=O)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C11H12F3NO3/c1-7(2)18-10(17)6-15-5-8(11(12,13)14)3-4-9(15)16/h3-5,7H,6H2,1-2H3
InChIKeyQIEYTRHQDYXTEF-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.82
Rot. Bonds3

About propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 55027031) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID55027031
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Namepropan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCC(C)OC(=O)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C11H12F3NO3/c1-7(2)18-10(17)6-15-5-8(11(12,13)14)3-4-9(15)16/h3-5,7H,6H2,1-2H3
InChIKeyQIEYTRHQDYXTEF-UHFFFAOYSA-N
XLogP1.82
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (CID 55027031) is propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is CC(C)OC(=O)Cn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is QIEYTRHQDYXTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-7(2)18-10(17)6-15-5-8(11(12,13)14)3-4-9(15)16/h3-5,7H,6H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 263.21 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 55027031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).