3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid

C8H5BrF2INO2 — CID 130087232

IUPAC3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid
SMILESO=C(O)c1c(C(F)F)cnc(I)c1CBr
InChIInChI=1S/C8H5BrF2INO2/c9-1-3-5(8(14)15)4(6(10)11)2-13-7(3)12/h2,6H,1H2,(H,14,15)
InChIKeyBIFMSPUCGCFVNN-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.22
Rot. Bonds3

About 3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid

3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid (PubChem CID 130087232) has the molecular formula C8H5BrF2INO2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid
PubChem CID130087232
Molecular FormulaC8H5BrF2INO2
Molecular Weight391.94 g/mol
Exact Mass390.85
IUPAC Name3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid
SMILESO=C(O)c1c(C(F)F)cnc(I)c1CBr
InChIInChI=1S/C8H5BrF2INO2/c9-1-3-5(8(14)15)4(6(10)11)2-13-7(3)12/h2,6H,1H2,(H,14,15)
InChIKeyBIFMSPUCGCFVNN-UHFFFAOYSA-N
XLogP3.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid
CID 130075315
3-(bromomethyl)-5-(difluoromethyl)-4-fluoro-2-iodopyridine
CID 130080023
3-(bromomethyl)-5-(difluoromethyl)-4-fluoropyridine-2-carboxylic acid
CID 130081955
3-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid
CID 130075064
5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid
CID 130070367
[5-(difluoromethyl)-2,4-diiodo-3-pyridinyl]methanamine
CID 130100567
4-(aminomethyl)-5-(difluoromethyl)-3-iodopyridine-2-carboxylic acid
CID 118823555
2-(bromomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylic acid
CID 118815747
5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid
CID 130087220
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118827001
ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate
CID 133100484
3-(difluoromethyl)-5-hydroxy-2-iodopyridine-4-carboxylic acid
CID 130082872

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid (CID 130087232) is 3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid is O=C(O)c1c(C(F)F)cnc(I)c1CBr.
What is the InChIKey of 3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid?
The InChIKey is BIFMSPUCGCFVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2INO2/c9-1-3-5(8(14)15)4(6(10)11)2-13-7(3)12/h2,6H,1H2,(H,14,15).
What are the key properties of 3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid?
3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid has a molecular weight of 391.94 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid is sourced from PubChem (CID 130087232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).