ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate

C12H9F3INO3 — CID 134654199

IUPACethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(I)ccc(C#N)c1OC(F)(F)F
InChIInChI=1S/C12H9F3INO3/c1-2-19-10(18)5-8-9(16)4-3-7(6-17)11(8)20-12(13,14)15/h3-4H,2,5H2,1H3
InChIKeyLTOXBBIOBGFYQT-UHFFFAOYSA-N
MW399.11 g/mol
LogP3.17
Rot. Bonds4

About ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate

ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate (PubChem CID 134654199) has the molecular formula C12H9F3INO3 and a molecular weight of 399.11 g/mol. Its IUPAC name is ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
PubChem CID134654199
Molecular FormulaC12H9F3INO3
Molecular Weight399.11 g/mol
Exact Mass398.96
IUPAC Nameethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(I)ccc(C#N)c1OC(F)(F)F
InChIInChI=1S/C12H9F3INO3/c1-2-19-10(18)5-8-9(16)4-3-7(6-17)11(8)20-12(13,14)15/h3-4H,2,5H2,1H3
InChIKeyLTOXBBIOBGFYQT-UHFFFAOYSA-N
XLogP3.17
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.11
LogP ≤ 53.17
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-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134652983
ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
CID 134638498
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
ethyl 2-(2-chloro-6-cyano-3-iodophenyl)acetate
CID 134653220
ethyl 2-[5-cyano-4-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654666
ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
CID 134655126
ethyl 2-[3-cyano-5-hydroxy-2-(trifluoromethoxy)phenyl]acetate
CID 134654219
ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate (CID 134654199) is ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1c(I)ccc(C#N)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate?
The InChIKey is LTOXBBIOBGFYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3INO3/c1-2-19-10(18)5-8-9(16)4-3-7(6-17)11(8)20-12(13,14)15/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate has a molecular weight of 399.11 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134654199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).