ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate

C10H8BrF3INO3 — CID 134678471

IUPACethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(I)c(CBr)c1OC(F)(F)F
InChIInChI=1S/C10H8BrF3INO3/c1-2-18-9(17)7-8(19-10(12,13)14)5(3-11)6(15)4-16-7/h4H,2-3H2,1H3
InChIKeyRRQAFIXJOSNCCT-UHFFFAOYSA-N
MW453.98 g/mol
LogP3.66
Rot. Bonds4

About ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate

ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134678471) has the molecular formula C10H8BrF3INO3 and a molecular weight of 453.98 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134678471
Molecular FormulaC10H8BrF3INO3
Molecular Weight453.98 g/mol
Exact Mass452.87
IUPAC Nameethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(I)c(CBr)c1OC(F)(F)F
InChIInChI=1S/C10H8BrF3INO3/c1-2-18-9(17)7-8(19-10(12,13)14)5(3-11)6(15)4-16-7/h4H,2-3H2,1H3
InChIKeyRRQAFIXJOSNCCT-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680721
ethyl 5-hydroxy-4-methyl-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680335
ethyl 3-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665521
ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677650
ethyl 3-hydroxy-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666742
methyl 5-(bromomethyl)-4-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679850
ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134664441
ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134672513
ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134672833
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652
ethyl 4-amino-3-(fluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133087391
ethyl 2-[4-(bromomethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676598

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate (CID 134678471) is ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate is CCOC(=O)c1ncc(I)c(CBr)c1OC(F)(F)F.
What is the InChIKey of ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is RRQAFIXJOSNCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3INO3/c1-2-18-9(17)7-8(19-10(12,13)14)5(3-11)6(15)4-16-7/h4H,2-3H2,1H3.
What are the key properties of ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate?
ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-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 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134678471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).