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

C11H9F2IN2O2 — CID 134685014

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

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

ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate (PubChem CID 134685014) has the molecular formula C11H9F2IN2O2 and a molecular weight of 366.11 g/mol. Its IUPAC name is ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
PubChem CID134685014
Molecular FormulaC11H9F2IN2O2
Molecular Weight366.11 g/mol
Exact Mass365.97
IUPAC Nameethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)c(I)nc1C#N
InChIInChI=1S/C11H9F2IN2O2/c1-2-18-9(17)4-6-3-7(10(12)13)11(14)16-8(6)5-15/h3,10H,2,4H2,1H3
InChIKeyCWDVHQXCPCSWKW-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

methyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134675477
ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134685788
ethyl 2-[2-cyano-6-(difluoromethyl)-5-iodo-3-pyridinyl]acetate
CID 134674384
2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 119010158
ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate
CID 133105380
ethyl 2-[2-cyano-6-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134686578
ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate
CID 133106905
ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133091237
ethyl 2-[6-cyano-5-(difluoromethyl)-3-hydroxy-2-pyridinyl]acetate
CID 134672370
ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate
CID 134671091
ethyl 2-[2-cyano-6-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134684145
ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
CID 134655241

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate (CID 134685014) is ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate is CCOC(=O)Cc1cc(C(F)F)c(I)nc1C#N.
What is the InChIKey of ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The InChIKey is CWDVHQXCPCSWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2IN2O2/c1-2-18-9(17)4-6-3-7(10(12)13)11(14)16-8(6)5-15/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
ethyl 2-[2-cyano-5-(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-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate is sourced from PubChem (CID 134685014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).