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

C10H8BrF3INO3 — CID 134665879

IUPACethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(OC(F)(F)F)c(I)nc1CBr
InChIInChI=1S/C10H8BrF3INO3/c1-2-18-9(17)5-3-7(19-10(12,13)14)8(15)16-6(5)4-11/h3H,2,4H2,1H3
InChIKeyBNLOUIZNLAHDCF-UHFFFAOYSA-N
MW453.98 g/mol
LogP3.66
Rot. Bonds4

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

ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134665879) has the molecular formula C10H8BrF3INO3 and a molecular weight of 453.98 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134665879
Molecular FormulaC10H8BrF3INO3
Molecular Weight453.98 g/mol
Exact Mass452.87
IUPAC Nameethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(OC(F)(F)F)c(I)nc1CBr
InChIInChI=1S/C10H8BrF3INO3/c1-2-18-9(17)5-3-7(19-10(12,13)14)8(15)16-6(5)4-11/h3H,2,4H2,1H3
InChIKeyBNLOUIZNLAHDCF-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

ethyl 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668756
ethyl 2-(aminomethyl)-6-methyl-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 133085466
ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134676575
ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134666793
ethyl 2-(aminomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668134
ethyl 6-fluoro-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680125
ethyl 2-iodo-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134679532
ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029000
ethyl 5-(bromomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134682872
ethyl 2-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679137
ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134667861
ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650767

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate (CID 134665879) is ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1cc(OC(F)(F)F)c(I)nc1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is BNLOUIZNLAHDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3INO3/c1-2-18-9(17)5-3-7(19-10(12,13)14)8(15)16-6(5)4-11/h3H,2,4H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 2-(bromomethyl)-6-iodo-5-(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 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134665879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).