ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate

C11H9F5INO2 — CID 133100169

IUPACethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)(F)F)c(C(F)F)cc1I
InChIInChI=1S/C11H9F5INO2/c1-2-20-8(19)4-7-6(17)3-5(10(12)13)9(18-7)11(14,15)16/h3,10H,2,4H2,1H3
InChIKeyHOGOPLWDYQACQT-UHFFFAOYSA-N
MW409.09 g/mol
LogP3.75
Rot. Bonds4

About ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate

ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 133100169) has the molecular formula C11H9F5INO2 and a molecular weight of 409.09 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID133100169
Molecular FormulaC11H9F5INO2
Molecular Weight409.09 g/mol
Exact Mass408.96
IUPAC Nameethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)(F)F)c(C(F)F)cc1I
InChIInChI=1S/C11H9F5INO2/c1-2-20-8(19)4-7-6(17)3-5(10(12)13)9(18-7)11(14,15)16/h3,10H,2,4H2,1H3
InChIKeyHOGOPLWDYQACQT-UHFFFAOYSA-N
XLogP3.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.09
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
CID 134675103
ethyl 2-[6-chloro-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 134673847
methyl 2-[3-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133086990
ethyl 2-[3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 125129375
ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate
CID 133105380
ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029313
methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133100717
ethyl 2-[3-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679122
ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134665864
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 133084760
methyl 2-[5-(difluoromethyl)-2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029252
ethyl 2-[5-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133096647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate (CID 133100169) is ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(C(F)(F)F)c(C(F)F)cc1I.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is HOGOPLWDYQACQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5INO2/c1-2-20-8(19)4-7-6(17)3-5(10(12)13)9(18-7)11(14,15)16/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 409.09 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 133100169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).