ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate

C11H10BrF3INO3 — CID 134667724

IUPACethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(OC(F)(F)F)c(I)c1CBr
InChIInChI=1S/C11H10BrF3INO3/c1-2-19-9(18)3-7-6(4-12)10(16)8(5-17-7)20-11(13,14)15/h5H,2-4H2,1H3
InChIKeyNJFIQZJMFQRWCI-UHFFFAOYSA-N
MW468.01 g/mol
LogP3.59
Rot. Bonds5

About ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate

ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134667724) has the molecular formula C11H10BrF3INO3 and a molecular weight of 468.01 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134667724
Molecular FormulaC11H10BrF3INO3
Molecular Weight468.01 g/mol
Exact Mass466.88
IUPAC Nameethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(OC(F)(F)F)c(I)c1CBr
InChIInChI=1S/C11H10BrF3INO3/c1-2-19-9(18)3-7-6(4-12)10(16)8(5-17-7)20-11(13,14)15/h5H,2-4H2,1H3
InChIKeyNJFIQZJMFQRWCI-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-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660056
ethyl 2-[3-(aminomethyl)-4-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133085628
ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661506
ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133085646
ethyl 2-[4-iodo-3-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681584
ethyl 2-[4-(bromomethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676598
ethyl 2-[3-(aminomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134666934
ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134658629
2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681279
methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681457
ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659427
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134667724) is ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1ncc(OC(F)(F)F)c(I)c1CBr.
What is the InChIKey of ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is NJFIQZJMFQRWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3INO3/c1-2-19-9(18)3-7-6(4-12)10(16)8(5-17-7)20-11(13,14)15/h5H,2-4H2,1H3.
What are the key properties of ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-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-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134667724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).