2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile

C8H4BrF2IN2 — CID 130068327

IUPAC2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile
SMILESN#CCc1cc(I)c(Br)nc1C(F)F
InChIInChI=1S/C8H4BrF2IN2/c9-7-5(12)3-4(1-2-13)6(14-7)8(10)11/h3,8H,1H2
InChIKeyDBWQESKLIYMZHM-UHFFFAOYSA-N
MW372.94 g/mol
LogP3.45
Rot. Bonds2

About 2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile

2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile (PubChem CID 130068327) has the molecular formula C8H4BrF2IN2 and a molecular weight of 372.94 g/mol. Its IUPAC name is 2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile
PubChem CID130068327
Molecular FormulaC8H4BrF2IN2
Molecular Weight372.94 g/mol
Exact Mass371.86
IUPAC Name2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile
SMILESN#CCc1cc(I)c(Br)nc1C(F)F
InChIInChI=1S/C8H4BrF2IN2/c9-7-5(12)3-4(1-2-13)6(14-7)8(10)11/h3,8H,1H2
InChIKeyDBWQESKLIYMZHM-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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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile (CID 130068327) is 2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile is N#CCc1cc(I)c(Br)nc1C(F)F.
What is the InChIKey of 2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile?
The InChIKey is DBWQESKLIYMZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2IN2/c9-7-5(12)3-4(1-2-13)6(14-7)8(10)11/h3,8H,1H2.
What are the key properties of 2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile?
2-[6-bromo-2-(difluoromethyl)-5-iodo-3-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-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile is sourced from PubChem (CID 130068327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).