ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate

C10H8BrF3INO3 — CID 134676575

IUPACethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(CBr)c(OC(F)(F)F)nc1I
InChIInChI=1S/C10H8BrF3INO3/c1-2-18-9(17)6-3-5(4-11)8(16-7(6)15)19-10(12,13)14/h3H,2,4H2,1H3
InChIKeyCZSJFNFBZJTOMT-UHFFFAOYSA-N
MW453.98 g/mol
LogP3.66
Rot. Bonds4

About ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate

ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134676575) has the molecular formula C10H8BrF3INO3 and a molecular weight of 453.98 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134676575
Molecular FormulaC10H8BrF3INO3
Molecular Weight453.98 g/mol
Exact Mass452.87
IUPAC Nameethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(CBr)c(OC(F)(F)F)nc1I
InChIInChI=1S/C10H8BrF3INO3/c1-2-18-9(17)6-3-5(4-11)8(16-7(6)15)19-10(12,13)14/h3H,2,4H2,1H3
InChIKeyCZSJFNFBZJTOMT-UHFFFAOYSA-N
XLogP3.66
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679397
ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134682872
ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665879
methyl 5-(chloromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662960
ethyl 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668756
ethyl 5-(aminomethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660436
ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681321
ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134666793
methyl 2-iodo-5-methyl-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665755
ethyl 5-hydroxy-2-methyl-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665740
ethyl 2-iodo-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134679532
2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134659895

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate (CID 134676575) is ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1cc(CBr)c(OC(F)(F)F)nc1I.
What is the InChIKey of ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is CZSJFNFBZJTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3INO3/c1-2-18-9(17)6-3-5(4-11)8(16-7(6)15)19-10(12,13)14/h3H,2,4H2,1H3.
What are the key properties of ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 453.98 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134676575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).