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

C11H8F6INO3 — CID 134660254

IUPACethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)(F)F)ncc(I)c1C(F)(F)F
InChIInChI=1S/C11H8F6INO3/c1-2-21-7(20)3-5-8(10(12,13)14)6(18)4-19-9(5)22-11(15,16)17/h4H,2-3H2,1H3
InChIKeyCMIRVBNFEKNSHS-UHFFFAOYSA-N
MW443.08 g/mol
LogP3.71
Rot. Bonds4

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

ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 134660254) has the molecular formula C11H8F6INO3 and a molecular weight of 443.08 g/mol. Its IUPAC name is ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID134660254
Molecular FormulaC11H8F6INO3
Molecular Weight443.08 g/mol
Exact Mass442.95
IUPAC Nameethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)(F)F)ncc(I)c1C(F)(F)F
InChIInChI=1S/C11H8F6INO3/c1-2-21-7(20)3-5-8(10(12,13)14)6(18)4-19-9(5)22-11(15,16)17/h4H,2-3H2,1H3
InChIKeyCMIRVBNFEKNSHS-UHFFFAOYSA-N
XLogP3.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.08
LogP ≤ 53.71
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-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680696
ethyl 2-[4-(difluoromethyl)-5-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134670024
ethyl 2-[5-(aminomethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134661682
ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659124
ethyl 2-[5-hydroxy-3-methyl-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664130
ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134679428
ethyl 2-[4-(bromomethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676598
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677113
ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096650
ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661506
ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679121
ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate (CID 134660254) is ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate is CCOC(=O)Cc1c(OC(F)(F)F)ncc(I)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is CMIRVBNFEKNSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6INO3/c1-2-21-7(20)3-5-8(10(12,13)14)6(18)4-19-9(5)22-11(15,16)17/h4H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate?
ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate has a molecular weight of 443.08 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134660254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).