6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile

C9H7BrF2N2O — CID 130078892

IUPAC6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile
SMILESN#Cc1cc(CBr)nc(CO)c1C(F)F
InChIInChI=1S/C9H7BrF2N2O/c10-2-6-1-5(3-13)8(9(11)12)7(4-15)14-6/h1,9,15H,2,4H2
InChIKeyLLXFEVNDDVSGKB-UHFFFAOYSA-N
MW277.07 g/mol
LogP2.28
Rot. Bonds3

About 6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile

6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile (PubChem CID 130078892) has the molecular formula C9H7BrF2N2O and a molecular weight of 277.07 g/mol. Its IUPAC name is 6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile
PubChem CID130078892
Molecular FormulaC9H7BrF2N2O
Molecular Weight277.07 g/mol
Exact Mass275.97
IUPAC Name6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile
SMILESN#Cc1cc(CBr)nc(CO)c1C(F)F
InChIInChI=1S/C9H7BrF2N2O/c10-2-6-1-5(3-13)8(9(11)12)7(4-15)14-6/h1,9,15H,2,4H2
InChIKeyLLXFEVNDDVSGKB-UHFFFAOYSA-N
XLogP2.28
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile?
The IUPAC name of 6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile (CID 130078892) is 6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile.
What is the SMILES notation for 6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile?
The canonical SMILES for 6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile is N#Cc1cc(CBr)nc(CO)c1C(F)F.
What is the InChIKey of 6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile?
The InChIKey is LLXFEVNDDVSGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2O/c10-2-6-1-5(3-13)8(9(11)12)7(4-15)14-6/h1,9,15H,2,4H2.
What are the key properties of 6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile?
6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile has a molecular weight of 277.07 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile is sourced from PubChem (CID 130078892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).