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

C10H9F3INO2 — CID 133105380

IUPACethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)c(I)nc1F
InChIInChI=1S/C10H9F3INO2/c1-2-17-7(16)4-5-3-6(8(11)12)10(14)15-9(5)13/h3,8H,2,4H2,1H3
InChIKeyZSDZAQFKXUGZJX-UHFFFAOYSA-N
MW359.09 g/mol
LogP2.87
Rot. Bonds4

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

ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate (PubChem CID 133105380) has the molecular formula C10H9F3INO2 and a molecular weight of 359.09 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate
PubChem CID133105380
Molecular FormulaC10H9F3INO2
Molecular Weight359.09 g/mol
Exact Mass358.96
IUPAC Nameethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)c(I)nc1F
InChIInChI=1S/C10H9F3INO2/c1-2-17-7(16)4-5-3-6(8(11)12)10(14)15-9(5)13/h3,8H,2,4H2,1H3
InChIKeyZSDZAQFKXUGZJX-UHFFFAOYSA-N
XLogP2.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.09
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate
CID 134684743
ethyl 2-[6-(difluoromethyl)-2,5-difluoro-3-pyridinyl]acetate
CID 134661756
ethyl 2-[5-amino-4-(difluoromethyl)-6-iodo-2-pyridinyl]acetate
CID 134684588
ethyl 2-[4-(difluoromethyl)-2,6-difluoro-3-pyridinyl]acetate
CID 134669228
ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate
CID 134661762
ethyl 2-[4-(difluoromethyl)-6-iodo-5-methyl-2-pyridinyl]acetate
CID 133101348
ethyl 2-[2-(difluoromethyl)-3-iodo-6-methyl-4-pyridinyl]acetate
CID 133101161
ethyl 2-[4-(difluoromethyl)-2-fluoro-6-methyl-3-pyridinyl]acetate
CID 133104810
ethyl 2-[6-chloro-5-(difluoromethyl)-2-methyl-3-pyridinyl]acetate
CID 134674085
ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133100169
ethyl 2-[2-chloro-4-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 134661969

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate (CID 133105380) is ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate is CCOC(=O)Cc1cc(C(F)F)c(I)nc1F.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate?
The InChIKey is ZSDZAQFKXUGZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3INO2/c1-2-17-7(16)4-5-3-6(8(11)12)10(14)15-9(5)13/h3,8H,2,4H2,1H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate has a molecular weight of 359.09 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate is sourced from PubChem (CID 133105380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).