4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid

C8H5BrF2INO2 — CID 130087240

IUPAC4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid
SMILESO=C(O)c1c(CBr)cc(I)nc1C(F)F
InChIInChI=1S/C8H5BrF2INO2/c9-2-3-1-4(12)13-6(7(10)11)5(3)8(14)15/h1,7H,2H2,(H,14,15)
InChIKeyPUQDRIBVGIQNFM-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.22
Rot. Bonds3

About 4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid

4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid (PubChem CID 130087240) has the molecular formula C8H5BrF2INO2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid
PubChem CID130087240
Molecular FormulaC8H5BrF2INO2
Molecular Weight391.94 g/mol
Exact Mass390.85
IUPAC Name4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid
SMILESO=C(O)c1c(CBr)cc(I)nc1C(F)F
InChIInChI=1S/C8H5BrF2INO2/c9-2-3-1-4(12)13-6(7(10)11)5(3)8(14)15/h1,7H,2H2,(H,14,15)
InChIKeyPUQDRIBVGIQNFM-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

4-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid
CID 118822684
2-(bromomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylic acid
CID 118815747
4-(bromomethyl)-2-(difluoromethyl)-6-iodo-3-methylpyridine
CID 130086025
methyl 2-[3-(bromomethyl)-2-(difluoromethyl)-6-iodo-4-pyridinyl]acetate
CID 133100621
2-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylic acid
CID 130087218
6-chloro-4-(chloromethyl)-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130075642
3-amino-2-(difluoromethyl)-6-iodopyridine-4-carboxylic acid
CID 130105526
4-(bromomethyl)-3-(difluoromethyl)-6-iodopyridin-2-amine
CID 118995900
6-bromo-5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 118991988
5-(bromomethyl)-2-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 130081975
3-(bromomethyl)-2-(difluoromethyl)-6-iodopyridin-4-amine
CID 130105324
3-(bromomethyl)-5-chloro-6-(difluoromethyl)pyridine-2-carboxylic acid
CID 130075329

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid (CID 130087240) is 4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid is O=C(O)c1c(CBr)cc(I)nc1C(F)F.
What is the InChIKey of 4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid?
The InChIKey is PUQDRIBVGIQNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2INO2/c9-2-3-1-4(12)13-6(7(10)11)5(3)8(14)15/h1,7H,2H2,(H,14,15).
What are the key properties of 4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid?
4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-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 4-(bromomethyl)-2-(difluoromethyl)-6-iodopyridine-3-carboxylic acid is sourced from PubChem (CID 130087240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).