ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate

C12H14ClF2NO3 — CID 133099778

IUPACethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)c(CCl)cc1OC
InChIInChI=1S/C12H14ClF2NO3/c1-3-19-10(17)5-8-9(18-2)4-7(6-13)11(16-8)12(14)15/h4,12H,3,5-6H2,1-2H3
InChIKeyPOLSFPPITZFQBP-UHFFFAOYSA-N
MW293.70 g/mol
LogP2.87
Rot. Bonds6

About ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate

ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate (PubChem CID 133099778) has the molecular formula C12H14ClF2NO3 and a molecular weight of 293.70 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
PubChem CID133099778
Molecular FormulaC12H14ClF2NO3
Molecular Weight293.70 g/mol
Exact Mass293.06
IUPAC Nameethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)c(CCl)cc1OC
InChIInChI=1S/C12H14ClF2NO3/c1-3-19-10(17)5-8-9(18-2)4-7(6-13)11(16-8)12(14)15/h4,12H,3,5-6H2,1-2H3
InChIKeyPOLSFPPITZFQBP-UHFFFAOYSA-N
XLogP2.87
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetate
CID 133085326
ethyl 2-[2-chloro-5-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674403
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134673525
ethyl 2-[3-chloro-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 171029636
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
CID 133100264
ethyl 2-[6-chloro-4-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 134669651
ethyl 2-[6-(difluoromethyl)-5-hydroxy-3-methyl-2-pyridinyl]acetate
CID 133102888
ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate
CID 171019465
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668999
ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171023725
ethyl 2-[3-amino-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 134683603
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104334

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate (CID 133099778) is ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate is CCOC(=O)Cc1nc(C(F)F)c(CCl)cc1OC.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate?
The InChIKey is POLSFPPITZFQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO3/c1-3-19-10(17)5-8-9(18-2)4-7(6-13)11(16-8)12(14)15/h4,12H,3,5-6H2,1-2H3.
What are the key properties of ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate?
ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate has a molecular weight of 293.70 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate is sourced from PubChem (CID 133099778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).