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

C11H11ClF2INO2 — CID 133100430

IUPACethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(CCl)cnc(C(F)F)c1I
InChIInChI=1S/C11H11ClF2INO2/c1-2-18-8(17)3-7-6(4-12)5-16-10(9(7)15)11(13)14/h5,11H,2-4H2,1H3
InChIKeyDCIQGYIFSSGYHN-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.47
Rot. Bonds5

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

ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate (PubChem CID 133100430) has the molecular formula C11H11ClF2INO2 and a molecular weight of 389.57 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
PubChem CID133100430
Molecular FormulaC11H11ClF2INO2
Molecular Weight389.57 g/mol
Exact Mass388.95
IUPAC Nameethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(CCl)cnc(C(F)F)c1I
InChIInChI=1S/C11H11ClF2INO2/c1-2-18-8(17)3-7-6(4-12)5-16-10(9(7)15)11(13)14/h5,11H,2-4H2,1H3
InChIKeyDCIQGYIFSSGYHN-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-[4-(chloromethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104227
ethyl 2-[3-(aminomethyl)-2-(difluoromethyl)-5-iodo-4-pyridinyl]acetate
CID 133101275
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133101951
ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134684866
ethyl 2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133101094
ethyl 2-[5-(bromomethyl)-4-chloro-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134686280
ethyl 2-[4,5-dichloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676981
ethyl 2-[2-(difluoromethyl)-4-iodo-5-nitro-3-pyridinyl]acetate
CID 133101046
ethyl 2-[4-chloro-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134674429
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133102379
methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate
CID 133099542
ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134686476

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate (CID 133100430) is ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate is CCOC(=O)Cc1c(CCl)cnc(C(F)F)c1I.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate?
The InChIKey is DCIQGYIFSSGYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2INO2/c1-2-18-8(17)3-7-6(4-12)5-16-10(9(7)15)11(13)14/h5,11H,2-4H2,1H3.
What are the key properties of ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate?
ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-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-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate is sourced from PubChem (CID 133100430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).