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

C11H9F2IN2O2 — CID 134674392

IUPACethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(C(F)F)c(I)c1C#N
InChIInChI=1S/C11H9F2IN2O2/c1-2-18-9(17)3-8-6(4-15)10(14)7(5-16-8)11(12)13/h5,11H,2-3H2,1H3
InChIKeyQAGLLRLFRLPLJO-UHFFFAOYSA-N
MW366.11 g/mol
LogP2.60
Rot. Bonds4

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

ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate (PubChem CID 134674392) has the molecular formula C11H9F2IN2O2 and a molecular weight of 366.11 g/mol. Its IUPAC name is ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
PubChem CID134674392
Molecular FormulaC11H9F2IN2O2
Molecular Weight366.11 g/mol
Exact Mass365.97
IUPAC Nameethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(C(F)F)c(I)c1C#N
InChIInChI=1S/C11H9F2IN2O2/c1-2-18-9(17)3-8-6(4-15)10(14)7(5-16-8)11(12)13/h5,11H,2-3H2,1H3
InChIKeyQAGLLRLFRLPLJO-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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(bromomethyl)-4-cyano-5-(difluoromethyl)-2-pyridinyl]acetate
CID 133106722
ethyl 2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133101094
ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
CID 134685984
ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 133106345
ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate
CID 133102073
ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134675175
ethyl 2-[4-cyano-3-(difluoromethyl)-5-iodophenyl]acetate
CID 134653725
ethyl 2-[4-(difluoromethyl)-3-iodo-5-methyl-2-pyridinyl]acetate
CID 133101258
ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134685014
ethyl 2-[6-(chloromethyl)-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 133106349
ethyl 2-[3-amino-5-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134662400
2-(bromomethyl)-5-(difluoromethyl)-4-iodopyridine-3-carbonitrile
CID 130077319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate (CID 134674392) is ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate is CCOC(=O)Cc1ncc(C(F)F)c(I)c1C#N.
What is the InChIKey of ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate?
The InChIKey is QAGLLRLFRLPLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2IN2O2/c1-2-18-9(17)3-8-6(4-15)10(14)7(5-16-8)11(12)13/h5,11H,2-3H2,1H3.
What are the key properties of ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate?
ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-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-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate is sourced from PubChem (CID 134674392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).