4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile

C9H7BrF2N2O — CID 130078922

IUPAC4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(CBr)c(C(F)F)c(CO)n1
InChIInChI=1S/C9H7BrF2N2O/c10-2-5-1-6(3-13)14-7(4-15)8(5)9(11)12/h1,9,15H,2,4H2
InChIKeyCTTUQNWTDGLXIT-UHFFFAOYSA-N
MW277.07 g/mol
LogP2.28
Rot. Bonds3

About 4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile

4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile (PubChem CID 130078922) has the molecular formula C9H7BrF2N2O and a molecular weight of 277.07 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile
PubChem CID130078922
Molecular FormulaC9H7BrF2N2O
Molecular Weight277.07 g/mol
Exact Mass275.97
IUPAC Name4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(CBr)c(C(F)F)c(CO)n1
InChIInChI=1S/C9H7BrF2N2O/c10-2-5-1-6(3-13)14-7(4-15)8(5)9(11)12/h1,9,15H,2,4H2
InChIKeyCTTUQNWTDGLXIT-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 4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile?
The IUPAC name of 4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile (CID 130078922) is 4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile is N#Cc1cc(CBr)c(C(F)F)c(CO)n1.
What is the InChIKey of 4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile?
The InChIKey is CTTUQNWTDGLXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2O/c10-2-5-1-6(3-13)14-7(4-15)8(5)9(11)12/h1,9,15H,2,4H2.
What are the key properties of 4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile?
4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-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 4-(bromomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130078922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).