2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid

C8H5BrF2INO2 — CID 130068482

IUPAC2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(Br)cnc(C(F)F)c1I
InChIInChI=1S/C8H5BrF2INO2/c9-4-2-13-7(8(10)11)6(12)3(4)1-5(14)15/h2,8H,1H2,(H,14,15)
InChIKeyXESXUMCCMCMOHU-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.01
Rot. Bonds3

About 2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid

2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid (PubChem CID 130068482) has the molecular formula C8H5BrF2INO2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid
PubChem CID130068482
Molecular FormulaC8H5BrF2INO2
Molecular Weight391.94 g/mol
Exact Mass390.85
IUPAC Name2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(Br)cnc(C(F)F)c1I
InChIInChI=1S/C8H5BrF2INO2/c9-4-2-13-7(8(10)11)6(12)3(4)1-5(14)15/h2,8H,1H2,(H,14,15)
InChIKeyXESXUMCCMCMOHU-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-3-chloro-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130108376
2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130070464
2-[5-bromo-2-(difluoromethyl)-3-methyl-4-pyridinyl]acetic acid
CID 130069517
2-[5-(aminomethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid
CID 133101306
2-[3-bromo-2-(difluoromethyl)-5-iodo-4-pyridinyl]acetic acid
CID 130068464
2-[5-bromo-4-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid
CID 130068471
2-[3-bromo-2-(difluoromethyl)-5-hydroxy-4-pyridinyl]acetic acid
CID 130110518
methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate
CID 134684442
2-[2-(difluoromethyl)-5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118831820
5-bromo-4-chloro-2-(difluoromethyl)-3-iodopyridine
CID 130107883
5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid
CID 130070367
2-[5-(bromomethyl)-2-(difluoromethyl)-4-methyl-3-pyridinyl]acetic acid
CID 130090297

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid?
The IUPAC name of 2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid (CID 130068482) is 2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid is O=C(O)Cc1c(Br)cnc(C(F)F)c1I.
What is the InChIKey of 2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid?
The InChIKey is XESXUMCCMCMOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2INO2/c9-4-2-13-7(8(10)11)6(12)3(4)1-5(14)15/h2,8H,1H2,(H,14,15).
What are the key properties of 2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid?
2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid has a molecular weight of 391.94 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid is sourced from PubChem (CID 130068482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).