2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile

C9H6Br2F2N2 — CID 130070222

IUPAC2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1cc(Br)nc(CBr)c1C(F)F
InChIInChI=1S/C9H6Br2F2N2/c10-4-6-8(9(12)13)5(1-2-14)3-7(11)15-6/h3,9H,1,4H2
InChIKeyMWBBLMBINAUPME-UHFFFAOYSA-N
MW339.97 g/mol
LogP3.74
Rot. Bonds3

About 2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile

2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 130070222) has the molecular formula C9H6Br2F2N2 and a molecular weight of 339.97 g/mol. Its IUPAC name is 2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile
PubChem CID130070222
Molecular FormulaC9H6Br2F2N2
Molecular Weight339.97 g/mol
Exact Mass337.89
IUPAC Name2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1cc(Br)nc(CBr)c1C(F)F
InChIInChI=1S/C9H6Br2F2N2/c10-4-6-8(9(12)13)5(1-2-14)3-7(11)15-6/h3,9H,1,4H2
InChIKeyMWBBLMBINAUPME-UHFFFAOYSA-N
XLogP3.74
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.97
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-methylpyridine
CID 130069181
6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethyl)pyridine
CID 130070180
2-[2-(bromomethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetonitrile
CID 118843738
2-[6-(bromomethyl)-5-chloro-4-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 118832614
2-[2-(bromomethyl)-6-chloro-5-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130075151
2-[2-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118815881
2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile
CID 118993938
2-[3-bromo-5-(bromomethyl)-6-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 130070239
2-[6-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134682362
2-[6-(bromomethyl)-4-chloro-3-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 130075144
2-[6-bromo-5-(bromomethyl)-3-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 119005589
2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130070245

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile (CID 130070222) is 2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile is N#CCc1cc(Br)nc(CBr)c1C(F)F.
What is the InChIKey of 2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile?
The InChIKey is MWBBLMBINAUPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F2N2/c10-4-6-8(9(12)13)5(1-2-14)3-7(11)15-6/h3,9H,1,4H2.
What are the key properties of 2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile?
2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile has a molecular weight of 339.97 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(bromomethyl)-3-(difluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 130070222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).