ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate

C11H9F5INO3 — CID 134679121

IUPACethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OC(F)(F)F)c(C(F)F)c1I
InChIInChI=1S/C11H9F5INO3/c1-2-20-6(19)3-5-4-18-10(21-11(14,15)16)7(8(5)17)9(12)13/h4,9H,2-3H2,1H3
InChIKeyOSYIKVSOXLDTLS-UHFFFAOYSA-N
MW425.09 g/mol
LogP3.63
Rot. Bonds5

About ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate

ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134679121) has the molecular formula C11H9F5INO3 and a molecular weight of 425.09 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134679121
Molecular FormulaC11H9F5INO3
Molecular Weight425.09 g/mol
Exact Mass424.95
IUPAC Nameethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OC(F)(F)F)c(C(F)F)c1I
InChIInChI=1S/C11H9F5INO3/c1-2-20-6(19)3-5-4-18-10(21-11(14,15)16)7(8(5)17)9(12)13/h4,9H,2-3H2,1H3
InChIKeyOSYIKVSOXLDTLS-UHFFFAOYSA-N
XLogP3.63
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.09
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(difluoromethyl)-5-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134670024
ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659124
ethyl 2-[4-(bromomethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676598
ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134678954
ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659980
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677113
ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134660254
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133100614
ethyl 2-[4-(difluoromethyl)-5-hydroxy-6-methoxy-3-pyridinyl]acetate
CID 133103446
methyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682211

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134679121) is ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(OC(F)(F)F)c(C(F)F)c1I.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is OSYIKVSOXLDTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5INO3/c1-2-20-6(19)3-5-4-18-10(21-11(14,15)16)7(8(5)17)9(12)13/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 425.09 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134679121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).