ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate

C10H10F3NO3 — CID 133105936

IUPACethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(F)c1O
InChIInChI=1S/C10H10F3NO3/c1-2-17-7(15)3-5-6(9(11)12)4-14-10(13)8(5)16/h4,9,16H,2-3H2,1H3
InChIKeyGWHMKIQDCCDIBC-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.97
Rot. Bonds4

About ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate

ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate (PubChem CID 133105936) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate
PubChem CID133105936
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Nameethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(F)c1O
InChIInChI=1S/C10H10F3NO3/c1-2-17-7(15)3-5-6(9(11)12)4-14-10(13)8(5)16/h4,9,16H,2-3H2,1H3
InChIKeyGWHMKIQDCCDIBC-UHFFFAOYSA-N
XLogP1.97
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate
CID 133105547
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134681160
ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
CID 133104197
ethyl 2-[5-bromo-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 134683897
ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100066
ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029308
ethyl 2-[5-(difluoromethyl)-3-fluoro-2-nitro-4-pyridinyl]acetate
CID 133105114
ethyl 2-[4-bromo-5-(difluoromethyl)-2-methyl-3-pyridinyl]acetate
CID 134675939
ethyl 2-[4-(difluoromethyl)-2,6-difluoro-3-pyridinyl]acetate
CID 134669228
ethyl 2-[4-(difluoromethyl)-2-fluoro-6-methyl-3-pyridinyl]acetate
CID 133104810
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-methoxy-4-pyridinyl]acetate
CID 133105260
ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 134662366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate (CID 133105936) is ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)F)cnc(F)c1O.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate?
The InChIKey is GWHMKIQDCCDIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-2-17-7(15)3-5-6(9(11)12)4-14-10(13)8(5)16/h4,9,16H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate has a molecular weight of 249.19 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate is sourced from PubChem (CID 133105936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).