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

C8H5BrF2INO2 — CID 130087220

IUPAC5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(C(F)F)c(CBr)c1I
InChIInChI=1S/C8H5BrF2INO2/c9-1-3-5(12)4(8(14)15)2-13-6(3)7(10)11/h2,7H,1H2,(H,14,15)
InChIKeyZJTOLEDIDLIMLS-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.22
Rot. Bonds3

About 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid

5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid (PubChem CID 130087220) has the molecular formula C8H5BrF2INO2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid
PubChem CID130087220
Molecular FormulaC8H5BrF2INO2
Molecular Weight391.94 g/mol
Exact Mass390.85
IUPAC Name5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(C(F)F)c(CBr)c1I
InChIInChI=1S/C8H5BrF2INO2/c9-1-3-5(12)4(8(14)15)2-13-6(3)7(10)11/h2,7H,1H2,(H,14,15)
InChIKeyZJTOLEDIDLIMLS-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid
CID 130070367
3-(bromomethyl)-2-(difluoromethyl)-4-iodo-5-nitropyridine
CID 130086553
2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130070464
2-[5-(bromomethyl)-6-(difluoromethyl)-4-methyl-3-pyridinyl]acetic acid
CID 130090266
4-cyano-6-(difluoromethyl)-5-iodopyridine-3-carboxylic acid
CID 118849836
6-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118803856
5-(aminomethyl)-6-(difluoromethyl)-4-methoxypyridine-3-carboxylic acid
CID 133085041
2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid
CID 130068482
4-(bromomethyl)-2-(difluoromethyl)-3-iodo-5-methylpyridine
CID 130086022
2-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylic acid
CID 130087218
4-(chloromethyl)-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylic acid
CID 130085250
3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid
CID 130087232

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid?
The IUPAC name of 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid (CID 130087220) is 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid.
What is the SMILES notation for 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid?
The canonical SMILES for 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid is O=C(O)c1cnc(C(F)F)c(CBr)c1I.
What is the InChIKey of 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid?
The InChIKey is ZJTOLEDIDLIMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2INO2/c9-1-3-5(12)4(8(14)15)2-13-6(3)7(10)11/h2,7H,1H2,(H,14,15).
What are the key properties of 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid?
5-(bromomethyl)-6-(difluoromethyl)-4-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 5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid is sourced from PubChem (CID 130087220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).