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

C10H9F3INO2 — CID 133096650

IUPACethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(I)c1C(F)(F)F
InChIInChI=1S/C10H9F3INO2/c1-2-17-8(16)3-6-4-15-5-7(14)9(6)10(11,12)13/h4-5H,2-3H2,1H3
InChIKeyBMKFGIQCPAONIL-UHFFFAOYSA-N
MW359.09 g/mol
LogP2.81
Rot. Bonds3

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

ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 133096650) has the molecular formula C10H9F3INO2 and a molecular weight of 359.09 g/mol. Its IUPAC name is ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID133096650
Molecular FormulaC10H9F3INO2
Molecular Weight359.09 g/mol
Exact Mass358.96
IUPAC Nameethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(I)c1C(F)(F)F
InChIInChI=1S/C10H9F3INO2/c1-2-17-8(16)3-6-4-15-5-7(14)9(6)10(11,12)13/h4-5H,2-3H2,1H3
InChIKeyBMKFGIQCPAONIL-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.09
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134660254
ethyl 2-[2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133096536
ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134679428
ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100066
ethyl 2-[3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 125129375
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[5-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133096647
ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
CID 134633126
ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659980
ethyl 2-[4-amino-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134672783
ethyl 2-[5-(aminomethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134661682
ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029308

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate (CID 133096650) is ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate is CCOC(=O)Cc1cncc(I)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is BMKFGIQCPAONIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3INO2/c1-2-17-8(16)3-6-4-15-5-7(14)9(6)10(11,12)13/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate?
ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate has a molecular weight of 359.09 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 133096650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).