2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid

C8H5BrF2INO2 — CID 130068481

IUPAC2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc(I)c(C(F)F)c1Br
InChIInChI=1S/C8H5BrF2INO2/c9-6-3(1-4(14)15)2-13-8(12)5(6)7(10)11/h2,7H,1H2,(H,14,15)
InChIKeyOGQIVAJMNUNCJE-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.01
Rot. Bonds3

About 2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid

2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid (PubChem CID 130068481) has the molecular formula C8H5BrF2INO2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
PubChem CID130068481
Molecular FormulaC8H5BrF2INO2
Molecular Weight391.94 g/mol
Exact Mass390.85
IUPAC Name2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc(I)c(C(F)F)c1Br
InChIInChI=1S/C8H5BrF2INO2/c9-6-3(1-4(14)15)2-13-8(12)5(6)7(10)11/h2,7H,1H2,(H,14,15)
InChIKeyOGQIVAJMNUNCJE-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4,6-dibromo-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 119024098
2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 118799469
2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 133101298
2-[5-bromo-4-(difluoromethyl)-6-methyl-3-pyridinyl]acetic acid
CID 130069504
2-[4-(difluoromethyl)-6-fluoro-5-iodo-3-pyridinyl]acetic acid
CID 130080364
2-[6-bromo-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetic acid
CID 118997990
2-[6-bromo-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetic acid
CID 119011277
2-[5-bromo-4-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid
CID 130068471
2-[3-bromo-2-(difluoromethyl)-5-iodo-4-pyridinyl]acetic acid
CID 130068464
2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid
CID 130068482
2-[4-bromo-6-(difluoromethyl)-5-methoxy-3-pyridinyl]acetic acid
CID 118805918
2-[4-(difluoromethyl)-5-iodo-6-methoxy-3-pyridinyl]acetic acid
CID 118839763

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid (CID 130068481) is 2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid is O=C(O)Cc1cnc(I)c(C(F)F)c1Br.
What is the InChIKey of 2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
The InChIKey is OGQIVAJMNUNCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2INO2/c9-6-3(1-4(14)15)2-13-8(12)5(6)7(10)11/h2,7H,1H2,(H,14,15).
What are the key properties of 2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
2-[4-bromo-5-(difluoromethyl)-6-iodo-3-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-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid is sourced from PubChem (CID 130068481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).