ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate

C11H9F2IN2O2 — CID 133091237

IUPACethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(I)nc1C(F)F
InChIInChI=1S/C11H9F2IN2O2/c1-2-18-8(17)4-6-3-7(5-15)11(14)16-9(6)10(12)13/h3,10H,2,4H2,1H3
InChIKeyPOHAPSCGBMKZLZ-UHFFFAOYSA-N
MW366.11 g/mol
LogP2.60
Rot. Bonds4

About ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate

ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate (PubChem CID 133091237) has the molecular formula C11H9F2IN2O2 and a molecular weight of 366.11 g/mol. Its IUPAC name is ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
PubChem CID133091237
Molecular FormulaC11H9F2IN2O2
Molecular Weight366.11 g/mol
Exact Mass365.97
IUPAC Nameethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(I)nc1C(F)F
InChIInChI=1S/C11H9F2IN2O2/c1-2-18-8(17)4-6-3-7(5-15)11(14)16-9(6)10(12)13/h3,10H,2,4H2,1H3
InChIKeyPOHAPSCGBMKZLZ-UHFFFAOYSA-N
XLogP2.60
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.11
LogP ≤ 52.60
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-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134685014
ethyl 2-[2-cyano-6-(difluoromethyl)-5-iodo-3-pyridinyl]acetate
CID 134674384
ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
CID 134655241
ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106239
methyl 2-[6-chloro-5-cyano-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134685308
ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
CID 171029622
ethyl 2-[5-cyano-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134686470
ethyl 2-[2-cyano-6-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134686578
ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate
CID 134661762
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 5-(aminomethyl)-3-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 134686538
5-(bromomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carbonitrile
CID 130077346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate (CID 133091237) is ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate is CCOC(=O)Cc1cc(C#N)c(I)nc1C(F)F.
What is the InChIKey of ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The InChIKey is POHAPSCGBMKZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2IN2O2/c1-2-18-8(17)4-6-3-7(5-15)11(14)16-9(6)10(12)13/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate has a molecular weight of 366.11 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate is sourced from PubChem (CID 133091237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).