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

C11H10BrF3INO3 — CID 134659026

IUPACethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(I)cc(OC(F)(F)F)nc1CBr
InChIInChI=1S/C11H10BrF3INO3/c1-2-19-10(18)3-6-7(16)4-9(17-8(6)5-12)20-11(13,14)15/h4H,2-3,5H2,1H3
InChIKeyGHDVQTWBRVWCPV-UHFFFAOYSA-N
MW468.01 g/mol
LogP3.59
Rot. Bonds5

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

ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134659026) has the molecular formula C11H10BrF3INO3 and a molecular weight of 468.01 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134659026
Molecular FormulaC11H10BrF3INO3
Molecular Weight468.01 g/mol
Exact Mass466.88
IUPAC Nameethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(I)cc(OC(F)(F)F)nc1CBr
InChIInChI=1S/C11H10BrF3INO3/c1-2-19-10(18)3-6-7(16)4-9(17-8(6)5-12)20-11(13,14)15/h4H,2-3,5H2,1H3
InChIKeyGHDVQTWBRVWCPV-UHFFFAOYSA-N
XLogP3.59
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.01
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681211
ethyl 2-[3-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679122
ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134678356
ethyl 2-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677110
ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134673151
ethyl 2-[2-fluoro-3-(fluoromethyl)-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134665483
ethyl 2-[4-fluoro-3-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659708
ethyl 2-[3-methoxy-4-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681853
ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134665864
ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133101225
ethyl 2-[2-fluoro-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134659026) is ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1c(I)cc(OC(F)(F)F)nc1CBr.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is GHDVQTWBRVWCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3INO3/c1-2-19-10(18)3-6-7(16)4-9(17-8(6)5-12)20-11(13,14)15/h4H,2-3,5H2,1H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 468.01 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134659026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).