ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate

C11H12ClF2NO3 — CID 133101822

IUPACethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1[nH]c(=O)c(CCl)cc1C(F)F
InChIInChI=1S/C11H12ClF2NO3/c1-2-18-9(16)4-8-7(10(13)14)3-6(5-12)11(17)15-8/h3,10H,2,4-5H2,1H3,(H,15,17)
InChIKeyGKFPTSJSWUEQBZ-UHFFFAOYSA-N
MW279.67 g/mol
LogP2.16
Rot. Bonds5

About ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate

ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate (PubChem CID 133101822) has the molecular formula C11H12ClF2NO3 and a molecular weight of 279.67 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
PubChem CID133101822
Molecular FormulaC11H12ClF2NO3
Molecular Weight279.67 g/mol
Exact Mass279.05
IUPAC Nameethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1[nH]c(=O)c(CCl)cc1C(F)F
InChIInChI=1S/C11H12ClF2NO3/c1-2-18-9(16)4-8-7(10(13)14)3-6(5-12)11(17)15-8/h3,10H,2,4-5H2,1H3,(H,15,17)
InChIKeyGKFPTSJSWUEQBZ-UHFFFAOYSA-N
XLogP2.16
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate
CID 133102186
ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate
CID 133103191
ethyl 2-[6-amino-4-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093525
2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid
CID 118821536
ethyl 2-[4-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-2-yl]acetate
CID 133103249
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133101823
6-chloro-3-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-2-one
CID 118996890
ethyl 2-[4-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093259
ethyl 2-[5-(difluoromethyl)-3-methyl-2-oxo-1H-pyridin-4-yl]acetate
CID 133103382
ethyl 2-[3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridin-4-yl]acetate
CID 133103021
ethyl 5-(chloromethyl)-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133103819
ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
CID 133100430

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate (CID 133101822) is ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate is CCOC(=O)Cc1[nH]c(=O)c(CCl)cc1C(F)F.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate?
The InChIKey is GKFPTSJSWUEQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO3/c1-2-18-9(16)4-8-7(10(13)14)3-6(5-12)11(17)15-8/h3,10H,2,4-5H2,1H3,(H,15,17).
What are the key properties of ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate?
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate has a molecular weight of 279.67 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate is sourced from PubChem (CID 133101822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).