(1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate

C8H6F3NO3 — CID 162492721

IUPAC(1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate
SMILESCn1cccc(OC(=O)C(F)(F)F)c1=O
InChIInChI=1S/C8H6F3NO3/c1-12-4-2-3-5(6(12)13)15-7(14)8(9,10)11/h2-4H,1H3
InChIKeyHJBLMNGVWZKIOH-UHFFFAOYSA-N
MW221.13 g/mol
LogP0.85
Rot. Bonds1

About (1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate

(1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate (PubChem CID 162492721) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is (1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate
PubChem CID162492721
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name(1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate
SMILESCn1cccc(OC(=O)C(F)(F)F)c1=O
InChIInChI=1S/C8H6F3NO3/c1-12-4-2-3-5(6(12)13)15-7(14)8(9,10)11/h2-4H,1H3
InChIKeyHJBLMNGVWZKIOH-UHFFFAOYSA-N
XLogP0.85
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-2-oxo-1,2-dihydropyridin-3-yl dimethylcarbamate
CID 325114
3-(Difluoromethoxy)-1-methylpyridin-2-one
CID 135334628
1-Methyl-3-(trifluoromethoxy)pyridin-2-one
CID 171100720
3-(Difluoromethoxy)-1-propan-2-ylpyridin-2-one
CID 171101017
3-(Difluoromethoxy)-1-ethylpyridin-2-one
CID 171101226
1-Propan-2-yl-3-(trifluoromethoxy)pyridin-2-one
CID 171746145
Ethane;1-methyl-3-(trifluoromethoxy)pyridin-2-one
CID 171801023
(1-Methyl-2-oxopyridin-3-yl) acetate
CID 319860
(1-Methyl-2-oxo-3-pyridinyl) butanoate
CID 174389750
2(1H)-Pyridinone, 1-acetyl-3-(acetyloxy)-
CID 12318014

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate (CID 162492721) is (1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate is Cn1cccc(OC(=O)C(F)(F)F)c1=O.
What is the InChIKey of (1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate?
The InChIKey is HJBLMNGVWZKIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-12-4-2-3-5(6(12)13)15-7(14)8(9,10)11/h2-4H,1H3.
What are the key properties of (1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate?
(1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate has a molecular weight of 221.13 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxo-3-pyridinyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 162492721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).