3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde

C8H4BrF3INO2 — CID 130113208

IUPAC3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde
SMILESO=Cc1ncc(I)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C8H4BrF3INO2/c9-1-4-6(3-15)14-2-5(13)7(4)16-8(10,11)12/h2-3H,1H2
InChIKeyJBLJNFVDVMGYFJ-UHFFFAOYSA-N
MW409.93 g/mol
LogP3.29
Rot. Bonds3

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

3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde (PubChem CID 130113208) has the molecular formula C8H4BrF3INO2 and a molecular weight of 409.93 g/mol. Its IUPAC name is 3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde
PubChem CID130113208
Molecular FormulaC8H4BrF3INO2
Molecular Weight409.93 g/mol
Exact Mass408.84
IUPAC Name3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde
SMILESO=Cc1ncc(I)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C8H4BrF3INO2/c9-1-4-6(3-15)14-2-5(13)7(4)16-8(10,11)12/h2-3H,1H2
InChIKeyJBLJNFVDVMGYFJ-UHFFFAOYSA-N
XLogP3.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.93
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 130112441
[3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol
CID 130113156
5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde
CID 134667822
4-(bromomethyl)-3-(difluoromethyl)-5-iodopyridine-2-carbaldehyde
CID 130087191
6-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 130113178
5-fluoro-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 131364675
3-(aminomethyl)-5-iodo-4-(trifluoromethoxy)pyridin-2-amine
CID 118993609
5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134672122
[2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol
CID 118843706
2-(bromomethyl)-3-(difluoromethyl)-5-iodo-4-(trifluoromethoxy)pyridine
CID 134668841
4-iodo-5-methoxy-3-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 134660144
ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134678471

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde?
The IUPAC name of 3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde (CID 130113208) is 3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde.
What is the SMILES notation for 3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde?
The canonical SMILES for 3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde is O=Cc1ncc(I)c(OC(F)(F)F)c1CBr.
What is the InChIKey of 3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde?
The InChIKey is JBLJNFVDVMGYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3INO2/c9-1-4-6(3-15)14-2-5(13)7(4)16-8(10,11)12/h2-3H,1H2.
What are the key properties of 3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde?
3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde has a molecular weight of 409.93 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde is sourced from PubChem (CID 130113208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).