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

C11H11F3INO3 — CID 134659980

IUPACethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C)c(OC(F)(F)F)c1I
InChIInChI=1S/C11H11F3INO3/c1-3-18-8(17)4-7-5-16-6(2)10(9(7)15)19-11(12,13)14/h5H,3-4H2,1-2H3
InChIKeyPBFFPWUSQLRRSA-UHFFFAOYSA-N
MW389.11 g/mol
LogP3.00
Rot. Bonds4

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

ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134659980) has the molecular formula C11H11F3INO3 and a molecular weight of 389.11 g/mol. Its IUPAC name is ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134659980
Molecular FormulaC11H11F3INO3
Molecular Weight389.11 g/mol
Exact Mass388.97
IUPAC Nameethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C)c(OC(F)(F)F)c1I
InChIInChI=1S/C11H11F3INO3/c1-3-18-8(17)4-7-5-16-6(2)10(9(7)15)19-11(12,13)14/h5H,3-4H2,1-2H3
InChIKeyPBFFPWUSQLRRSA-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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]methanol
CID 130112958
ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679121
ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659124
ethyl 2-[6-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680236
ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661070
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[3-(aminomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134666934
ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134671389
ethyl 2-[6-(aminomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660470
methyl 2-[6-(aminomethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679834
ethyl 2-[6-fluoro-5-(fluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134658523

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134659980) is ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(C)c(OC(F)(F)F)c1I.
What is the InChIKey of ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is PBFFPWUSQLRRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3INO3/c1-3-18-8(17)4-7-5-16-6(2)10(9(7)15)19-11(12,13)14/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-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-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134659980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).