4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid

C7H4F2INO2 — CID 174917944

IUPAC4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1C(F)(F)I
InChIInChI=1S/C7H4F2INO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13)
InChIKeyBDSHYSHWHIBQSK-UHFFFAOYSA-N
MW299.01 g/mol
LogP2.26
Rot. Bonds2

About 4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid

4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid (PubChem CID 174917944) has the molecular formula C7H4F2INO2 and a molecular weight of 299.01 g/mol. Its IUPAC name is 4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid
PubChem CID174917944
Molecular FormulaC7H4F2INO2
Molecular Weight299.01 g/mol
Exact Mass298.93
IUPAC Name4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1C(F)(F)I
InChIInChI=1S/C7H4F2INO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13)
InChIKeyBDSHYSHWHIBQSK-UHFFFAOYSA-N
XLogP2.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.01
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid (CID 174917944) is 4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid is O=C(O)c1cnccc1C(F)(F)I.
What is the InChIKey of 4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid?
The InChIKey is BDSHYSHWHIBQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2INO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13).
What are the key properties of 4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid?
4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid has a molecular weight of 299.01 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(iodo)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 174917944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).