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

C10H9BrF2INO2 — CID 134675103

IUPACethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(Br)c(C(F)F)cc1I
InChIInChI=1S/C10H9BrF2INO2/c1-2-17-8(16)4-7-6(14)3-5(10(12)13)9(11)15-7/h3,10H,2,4H2,1H3
InChIKeyGJVKXDBOQMHPAB-UHFFFAOYSA-N
MW419.99 g/mol
LogP3.49
Rot. Bonds4

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

ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate (PubChem CID 134675103) has the molecular formula C10H9BrF2INO2 and a molecular weight of 419.99 g/mol. Its IUPAC name is ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
PubChem CID134675103
Molecular FormulaC10H9BrF2INO2
Molecular Weight419.99 g/mol
Exact Mass418.88
IUPAC Nameethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(Br)c(C(F)F)cc1I
InChIInChI=1S/C10H9BrF2INO2/c1-2-17-8(16)4-7-6(14)3-5(10(12)13)9(11)15-7/h3,10H,2,4H2,1H3
InChIKeyGJVKXDBOQMHPAB-UHFFFAOYSA-N
XLogP3.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.99
LogP ≤ 53.49
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-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133100169
ethyl 2-[6-chloro-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 134673847
ethyl 2-[2,6-dibromo-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134683692
methyl 2-[3-amino-6-bromo-5-(difluoromethyl)-2-pyridinyl]acetate
CID 134669255
ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134676329
ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133101225
ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate
CID 133105380
ethyl 2-[6-(aminomethyl)-5-bromo-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134686052
ethyl 2-[3-(difluoromethyl)-6-iodo-4-methyl-2-pyridinyl]acetate
CID 133101760
ethyl 2-[4-(difluoromethyl)-6-iodo-5-methyl-2-pyridinyl]acetate
CID 133101348
ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 133104435
ethyl 2-[6-amino-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134665311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate (CID 134675103) is ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate is CCOC(=O)Cc1nc(Br)c(C(F)F)cc1I.
What is the InChIKey of ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate?
The InChIKey is GJVKXDBOQMHPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2INO2/c1-2-17-8(16)4-7-6(14)3-5(10(12)13)9(11)15-7/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate?
ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate has a molecular weight of 419.99 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate is sourced from PubChem (CID 134675103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).