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

C9H6BrF2IN2 — CID 130087094

IUPAC2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(C(F)F)cc(I)c1CBr
InChIInChI=1S/C9H6BrF2IN2/c10-4-5-6(13)3-8(9(11)12)15-7(5)1-2-14/h3,9H,1,4H2
InChIKeyLHLUQDCTFKPBDO-UHFFFAOYSA-N
MW386.97 g/mol
LogP3.58
Rot. Bonds3

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

2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile (PubChem CID 130087094) has the molecular formula C9H6BrF2IN2 and a molecular weight of 386.97 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile
PubChem CID130087094
Molecular FormulaC9H6BrF2IN2
Molecular Weight386.97 g/mol
Exact Mass385.87
IUPAC Name2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(C(F)F)cc(I)c1CBr
InChIInChI=1S/C9H6BrF2IN2/c10-4-5-6(13)3-8(9(11)12)15-7(5)1-2-14/h3,9H,1,4H2
InChIKeyLHLUQDCTFKPBDO-UHFFFAOYSA-N
XLogP3.58
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.97
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134671001
2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130070245
2-[3-(chloromethyl)-6-(difluoromethyl)-4-methyl-2-pyridinyl]acetonitrile
CID 130090400
2-[2-(aminomethyl)-6-(difluoromethyl)-3-iodo-4-pyridinyl]acetonitrile
CID 118842695
2-[4-chloro-6-(difluoromethyl)-3-hydroxy-2-pyridinyl]acetonitrile
CID 118845077
2-[4-bromo-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130070560
4-chloro-2-(cyanomethyl)-6-(difluoromethyl)pyridine-3-carbonitrile
CID 130071242
2-[4-amino-6-(difluoromethyl)-3-methyl-2-pyridinyl]acetonitrile
CID 118834747
2-[3-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134672673
2-[3-(difluoromethyl)-4,6-diiodo-2-pyridinyl]acetonitrile
CID 130100638
2-[6-(difluoromethyl)-4-iodo-3-pyridinyl]acetonitrile
CID 118848604
2-[4-(aminomethyl)-6-(difluoromethyl)-3-fluoro-2-pyridinyl]acetonitrile
CID 118806694

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile (CID 130087094) is 2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile is N#CCc1nc(C(F)F)cc(I)c1CBr.
What is the InChIKey of 2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile?
The InChIKey is LHLUQDCTFKPBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2IN2/c10-4-5-6(13)3-8(9(11)12)15-7(5)1-2-14/h3,9H,1,4H2.
What are the key properties of 2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile?
2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile has a molecular weight of 386.97 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile is sourced from PubChem (CID 130087094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).