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

C11H11BrF2INO2 — CID 133101225

IUPACethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cc(I)nc1CBr
InChIInChI=1S/C11H11BrF2INO2/c1-2-18-10(17)4-6-7(11(13)14)3-9(15)16-8(6)5-12/h3,11H,2,4-5H2,1H3
InChIKeyVIDVRSVJNYMODB-UHFFFAOYSA-N
MW434.02 g/mol
LogP3.62
Rot. Bonds5

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

ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate (PubChem CID 133101225) has the molecular formula C11H11BrF2INO2 and a molecular weight of 434.02 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
PubChem CID133101225
Molecular FormulaC11H11BrF2INO2
Molecular Weight434.02 g/mol
Exact Mass432.90
IUPAC Nameethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cc(I)nc1CBr
InChIInChI=1S/C11H11BrF2INO2/c1-2-18-10(17)4-6-7(11(13)14)3-9(15)16-8(6)5-12/h3,11H,2,4-5H2,1H3
InChIKeyVIDVRSVJNYMODB-UHFFFAOYSA-N
XLogP3.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.02
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(chloromethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133101084
ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 133104435
ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate
CID 134684743
ethyl 2-[2,6-dibromo-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134683692
ethyl 2-[6-amino-2-(bromomethyl)-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134684024
ethyl 2-[2-(bromomethyl)-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104418
ethyl 2-[6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
CID 134672914
ethyl 2-[3-(difluoromethyl)-6-iodo-4-methyl-2-pyridinyl]acetate
CID 133101760
ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
CID 134675103
ethyl 2-[4-(difluoromethyl)-2-fluoro-6-methyl-3-pyridinyl]acetate
CID 133104810
ethyl 2-[4-(difluoromethyl)-2,6-difluoro-3-pyridinyl]acetate
CID 134669228
ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate
CID 133105380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate (CID 133101225) is ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)F)cc(I)nc1CBr.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The InChIKey is VIDVRSVJNYMODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2INO2/c1-2-18-10(17)4-6-7(11(13)14)3-9(15)16-8(6)5-12/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate has a molecular weight of 434.02 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate is sourced from PubChem (CID 133101225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).