ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate

C11H11ClF2INO2 — CID 133100969

IUPACethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(I)c(CCl)c(C(F)F)n1
InChIInChI=1S/C11H11ClF2INO2/c1-2-18-9(17)4-6-3-8(15)7(5-12)10(16-6)11(13)14/h3,11H,2,4-5H2,1H3
InChIKeyDYXDNQMHOSVITL-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.47
Rot. Bonds5

About ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate

ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate (PubChem CID 133100969) has the molecular formula C11H11ClF2INO2 and a molecular weight of 389.57 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
PubChem CID133100969
Molecular FormulaC11H11ClF2INO2
Molecular Weight389.57 g/mol
Exact Mass388.95
IUPAC Nameethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(I)c(CCl)c(C(F)F)n1
InChIInChI=1S/C11H11ClF2INO2/c1-2-18-9(17)4-6-3-8(15)7(5-12)10(16-6)11(13)14/h3,11H,2,4-5H2,1H3
InChIKeyDYXDNQMHOSVITL-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'}

Analyze ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[5-chloro-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134685508
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 133100722
ethyl 2-[5-cyano-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134686470
ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134686113
ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate
CID 133100905
ethyl 2-[4-chloro-5-(difluoromethyl)-6-methyl-2-pyridinyl]acetate
CID 134663801
ethyl 2-[4-(difluoromethyl)-6-iodo-5-methyl-2-pyridinyl]acetate
CID 133101348
ethyl 2-[4-bromo-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 134673677
ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
CID 133100430
ethyl 2-[5-amino-4-(difluoromethyl)-6-iodo-2-pyridinyl]acetate
CID 134684588
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104625
ethyl 2-[2-(chloromethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133101084

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate (CID 133100969) is ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate is CCOC(=O)Cc1cc(I)c(CCl)c(C(F)F)n1.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate?
The InChIKey is DYXDNQMHOSVITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2INO2/c1-2-18-9(17)4-6-3-8(15)7(5-12)10(16-6)11(13)14/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate?
ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-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-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate is sourced from PubChem (CID 133100969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).