ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate

C11H11ClF2INO2 — CID 133100264

IUPACethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)cc(CCl)c1I
InChIInChI=1S/C11H11ClF2INO2/c1-2-18-9(17)4-7-10(15)6(5-12)3-8(16-7)11(13)14/h3,11H,2,4-5H2,1H3
InChIKeyUEFAZJSTKMXTFX-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.47
Rot. Bonds5

About ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate

ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate (PubChem CID 133100264) has the molecular formula C11H11ClF2INO2 and a molecular weight of 389.57 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
PubChem CID133100264
Molecular FormulaC11H11ClF2INO2
Molecular Weight389.57 g/mol
Exact Mass388.95
IUPAC Nameethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)cc(CCl)c1I
InChIInChI=1S/C11H11ClF2INO2/c1-2-18-9(17)4-7-10(15)6(5-12)3-8(16-7)11(13)14/h3,11H,2,4-5H2,1H3
InChIKeyUEFAZJSTKMXTFX-UHFFFAOYSA-N
XLogP3.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134673525
ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134685817
ethyl 2-[3-chloro-6-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 134674966
ethyl 2-[4-amino-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134683959
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate
CID 134674555
ethyl 2-[2-(difluoromethyl)-6-iodo-4-pyridinyl]acetate
CID 134673422
ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836
methyl 2-[4-amino-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
CID 134660886
ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 133099778
ethyl 2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133101094
ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
CID 133100430

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate (CID 133100264) is ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate is CCOC(=O)Cc1nc(C(F)F)cc(CCl)c1I.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate?
The InChIKey is UEFAZJSTKMXTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2INO2/c1-2-18-9(17)4-7-10(15)6(5-12)3-8(16-7)11(13)14/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate?
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate has a molecular weight of 389.57 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate is sourced from PubChem (CID 133100264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).