2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile

C8H4BrF2IN2 — CID 118833024

IUPAC2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile
SMILESN#CCc1cc(Br)c(C(F)F)c(I)n1
InChIInChI=1S/C8H4BrF2IN2/c9-5-3-4(1-2-13)14-8(12)6(5)7(10)11/h3,7H,1H2
InChIKeyWKARGUMDWWLDEE-UHFFFAOYSA-N
MW372.94 g/mol
LogP3.45
Rot. Bonds2

About 2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile

2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile (PubChem CID 118833024) has the molecular formula C8H4BrF2IN2 and a molecular weight of 372.94 g/mol. Its IUPAC name is 2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile
PubChem CID118833024
Molecular FormulaC8H4BrF2IN2
Molecular Weight372.94 g/mol
Exact Mass371.86
IUPAC Name2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile
SMILESN#CCc1cc(Br)c(C(F)F)c(I)n1
InChIInChI=1S/C8H4BrF2IN2/c9-5-3-4(1-2-13)14-8(12)6(5)7(10)11/h3,7H,1H2
InChIKeyWKARGUMDWWLDEE-UHFFFAOYSA-N
XLogP3.45
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.94
LogP ≤ 53.45
H-Bond Donors ≤ 50
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-bromo-6-chloro-5-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 118805956
2-[4-bromo-5-(difluoromethyl)-6-methyl-2-pyridinyl]acetonitrile
CID 118817667
2-[4-bromo-6-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 130070557
2-[4-bromo-5-(difluoromethyl)-6-methoxy-2-pyridinyl]acetonitrile
CID 118822105
2-[6-(aminomethyl)-4-bromo-3-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 130070026
2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile
CID 118806601
2-[5-(difluoromethyl)-4-fluoro-6-methyl-2-pyridinyl]acetonitrile
CID 130081064
2-[5-chloro-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile
CID 130073242
2-[6-bromo-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetonitrile
CID 119018233
2-[5-bromo-4-(difluoromethyl)-6-methyl-2-pyridinyl]acetonitrile
CID 130069314
2-[4-chloro-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile
CID 118800127
2-[3-(difluoromethyl)-4,6-diiodo-2-pyridinyl]acetonitrile
CID 130100638

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile (CID 118833024) is 2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile is N#CCc1cc(Br)c(C(F)F)c(I)n1.
What is the InChIKey of 2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile?
The InChIKey is WKARGUMDWWLDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2IN2/c9-5-3-4(1-2-13)14-8(12)6(5)7(10)11/h3,7H,1H2.
What are the key properties of 2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile?
2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile has a molecular weight of 372.94 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile is sourced from PubChem (CID 118833024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).