3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile

C9H5BrF2N2O — CID 130078956

IUPAC3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile
SMILESN#Cc1nc(C(F)F)cc(C=O)c1CBr
InChIInChI=1S/C9H5BrF2N2O/c10-2-6-5(4-15)1-7(9(11)12)14-8(6)3-13/h1,4,9H,2H2
InChIKeyVSALUFJGBNBKDL-UHFFFAOYSA-N
MW275.05 g/mol
LogP2.60
Rot. Bonds3

About 3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile

3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile (PubChem CID 130078956) has the molecular formula C9H5BrF2N2O and a molecular weight of 275.05 g/mol. Its IUPAC name is 3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile
PubChem CID130078956
Molecular FormulaC9H5BrF2N2O
Molecular Weight275.05 g/mol
Exact Mass273.96
IUPAC Name3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile
SMILESN#Cc1nc(C(F)F)cc(C=O)c1CBr
InChIInChI=1S/C9H5BrF2N2O/c10-2-6-5(4-15)1-7(9(11)12)14-8(6)3-13/h1,4,9H,2H2
InChIKeyVSALUFJGBNBKDL-UHFFFAOYSA-N
XLogP2.60
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.05
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-2-carbonitrile
CID 130108824
3-bromo-4-(bromomethyl)-6-(difluoromethyl)pyridine-2-carbonitrile
CID 130108807
methyl 2-[4-(bromomethyl)-2-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 133106654
3-(chloromethyl)-6-(difluoromethyl)-4-fluoropyridine-2-carbonitrile
CID 130076135
3-bromo-6-(difluoromethyl)-5-formylpyridine-2-carbonitrile
CID 130108994
3-(bromomethyl)-6-chloro-2-(difluoromethyl)pyridine-4-carbaldehyde
CID 130075297
2-(bromomethyl)-6-(difluoromethyl)-3-methoxypyridine-4-carbaldehyde
CID 118810017
6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile
CID 130078685
3-bromo-4-chloro-6-(difluoromethyl)pyridine-2-carbonitrile
CID 130107774
5-(difluoromethyl)-3-formyl-6-iodopyridine-2-carbonitrile
CID 130077549
4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile
CID 130078657
2,3-dichloro-6-(difluoromethyl)pyridine-4-carbaldehyde
CID 119009671

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile?
The IUPAC name of 3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile (CID 130078956) is 3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile.
What is the SMILES notation for 3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile?
The canonical SMILES for 3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile is N#Cc1nc(C(F)F)cc(C=O)c1CBr.
What is the InChIKey of 3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile?
The InChIKey is VSALUFJGBNBKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2N2O/c10-2-6-5(4-15)1-7(9(11)12)14-8(6)3-13/h1,4,9H,2H2.
What are the key properties of 3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile?
3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile has a molecular weight of 275.05 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-(difluoromethyl)-4-formylpyridine-2-carbonitrile is sourced from PubChem (CID 130078956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).