ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate

C11H9F5INO2 — CID 133100066

IUPACethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(I)c1C(F)(F)F
InChIInChI=1S/C11H9F5INO2/c1-2-20-7(19)3-5-6(9(12)13)4-18-10(17)8(5)11(14,15)16/h4,9H,2-3H2,1H3
InChIKeyBGUWIDHMMQPQBX-UHFFFAOYSA-N
MW409.09 g/mol
LogP3.75
Rot. Bonds4

About ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate

ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 133100066) has the molecular formula C11H9F5INO2 and a molecular weight of 409.09 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID133100066
Molecular FormulaC11H9F5INO2
Molecular Weight409.09 g/mol
Exact Mass408.96
IUPAC Nameethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(I)c1C(F)(F)F
InChIInChI=1S/C11H9F5INO2/c1-2-20-7(19)3-5-6(9(12)13)4-18-10(17)8(5)11(14,15)16/h4,9H,2-3H2,1H3
InChIKeyBGUWIDHMMQPQBX-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029308
ethyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134684478
ethyl 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100041
ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 134662366
ethyl 2-[2-(difluoromethyl)-5-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029266
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134681160
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate
CID 133105936
ethyl 2-[4-amino-5-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 134670668
ethyl 2-[5-bromo-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate
CID 134673724
ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate
CID 133102071
ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134685359
ethyl 2-[2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133096536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate (CID 133100066) is ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)F)cnc(I)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is BGUWIDHMMQPQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5INO2/c1-2-20-7(19)3-5-6(9(12)13)4-18-10(17)8(5)11(14,15)16/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-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)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 133100066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).