methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate

C9H8F3NO3 — CID 141123847

IUPACmethyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCOC(=O)Cn1ccc(C(F)(F)F)cc1=O
InChIInChI=1S/C9H8F3NO3/c1-16-8(15)5-13-3-2-6(4-7(13)14)9(10,11)12/h2-4H,5H2,1H3
InChIKeyNBQPOCNTFBBGBP-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.04
Rot. Bonds2

About methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate

methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 141123847) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID141123847
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Namemethyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCOC(=O)Cn1ccc(C(F)(F)F)cc1=O
InChIInChI=1S/C9H8F3NO3/c1-16-8(15)5-13-3-2-6(4-7(13)14)9(10,11)12/h2-4H,5H2,1H3
InChIKeyNBQPOCNTFBBGBP-UHFFFAOYSA-N
XLogP1.04
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate (CID 141123847) is methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate is COC(=O)Cn1ccc(C(F)(F)F)cc1=O.
What is the InChIKey of methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is NBQPOCNTFBBGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-16-8(15)5-13-3-2-6(4-7(13)14)9(10,11)12/h2-4H,5H2,1H3.
What are the key properties of methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 235.16 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 141123847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).