methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate

C10H9ClF3NO4 — CID 134679042

IUPACmethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
SMILESCOC(=O)Cc1cc(=O)c(OC(F)(F)F)c(CCl)[nH]1
InChIInChI=1S/C10H9ClF3NO4/c1-18-8(17)3-5-2-7(16)9(6(4-11)15-5)19-10(12,13)14/h2H,3-4H2,1H3,(H,15,16)
InChIKeyYUKUYEYWMRWYPX-UHFFFAOYSA-N
MW299.63 g/mol
LogP1.73
Rot. Bonds4

About methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate

methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate (PubChem CID 134679042) has the molecular formula C10H9ClF3NO4 and a molecular weight of 299.63 g/mol. Its IUPAC name is methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
PubChem CID134679042
Molecular FormulaC10H9ClF3NO4
Molecular Weight299.63 g/mol
Exact Mass299.02
IUPAC Namemethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
SMILESCOC(=O)Cc1cc(=O)c(OC(F)(F)F)c(CCl)[nH]1
InChIInChI=1S/C10H9ClF3NO4/c1-18-8(17)3-5-2-7(16)9(6(4-11)15-5)19-10(12,13)14/h2H,3-4H2,1H3,(H,15,16)
InChIKeyYUKUYEYWMRWYPX-UHFFFAOYSA-N
XLogP1.73
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.63
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate?
The IUPAC name of methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate (CID 134679042) is methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate?
The canonical SMILES for methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate is COC(=O)Cc1cc(=O)c(OC(F)(F)F)c(CCl)[nH]1.
What is the InChIKey of methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate?
The InChIKey is YUKUYEYWMRWYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4/c1-18-8(17)3-5-2-7(16)9(6(4-11)15-5)19-10(12,13)14/h2H,3-4H2,1H3,(H,15,16).
What are the key properties of methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate?
methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate has a molecular weight of 299.63 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate is sourced from PubChem (CID 134679042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).