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

C11H11F3INO3 — CID 134659962

IUPACethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C)nc(I)c1OC(F)(F)F
InChIInChI=1S/C11H11F3INO3/c1-3-18-8(17)5-7-4-6(2)16-10(15)9(7)19-11(12,13)14/h4H,3,5H2,1-2H3
InChIKeyHLTNMMYBUGZWDM-UHFFFAOYSA-N
MW389.11 g/mol
LogP3.00
Rot. Bonds4

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

ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134659962) has the molecular formula C11H11F3INO3 and a molecular weight of 389.11 g/mol. Its IUPAC name is ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134659962
Molecular FormulaC11H11F3INO3
Molecular Weight389.11 g/mol
Exact Mass388.97
IUPAC Nameethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C)nc(I)c1OC(F)(F)F
InChIInChI=1S/C11H11F3INO3/c1-3-18-8(17)5-7-4-6(2)16-10(15)9(7)19-11(12,13)14/h4H,3,5H2,1-2H3
InChIKeyHLTNMMYBUGZWDM-UHFFFAOYSA-N
XLogP3.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.11
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134668835
ethyl 2-[2-iodo-6-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664656
2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 130112883
ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681321
ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681233
ethyl 2-[6-iodo-4-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134661495
ethyl 2-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679760
ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659980
ethyl 2-[2-(difluoromethyl)-3-iodo-6-methyl-4-pyridinyl]acetate
CID 133101161
ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134665864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134659962) is ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(C)nc(I)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is HLTNMMYBUGZWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3INO3/c1-3-18-8(17)5-7-4-6(2)16-10(15)9(7)19-11(12,13)14/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate?
ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate has a molecular weight of 389.11 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134659962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).