4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile

C8H4BrF3N2O — CID 130091879

IUPAC4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile
SMILESN#Cc1cc(CBr)c(OC(F)(F)F)cn1
InChIInChI=1S/C8H4BrF3N2O/c9-2-5-1-6(3-13)14-4-7(5)15-8(10,11)12/h1,4H,2H2
InChIKeyQQEYQEVHJIYTTB-UHFFFAOYSA-N
MW281.03 g/mol
LogP2.75
Rot. Bonds2

About 4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile

4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile (PubChem CID 130091879) has the molecular formula C8H4BrF3N2O and a molecular weight of 281.03 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile
PubChem CID130091879
Molecular FormulaC8H4BrF3N2O
Molecular Weight281.03 g/mol
Exact Mass279.95
IUPAC Name4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile
SMILESN#Cc1cc(CBr)c(OC(F)(F)F)cn1
InChIInChI=1S/C8H4BrF3N2O/c9-2-5-1-6(3-13)14-4-7(5)15-8(10,11)12/h1,4H,2H2
InChIKeyQQEYQEVHJIYTTB-UHFFFAOYSA-N
XLogP2.75
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.03
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(fluoromethyl)-4-(trifluoromethoxy)pyridine-2-carbonitrile
CID 133094874
4-formyl-5-(trifluoromethoxy)pyridine-2-carbonitrile
CID 130091935
5-bromo-6-fluoro-4-(trifluoromethoxy)pyridine-2-carbonitrile
CID 131279482
2-(fluoromethyl)-5-(trifluoromethoxy)pyridine-4-carbonitrile
CID 133095709
2-[2-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804434
2-iodo-5-(trifluoromethoxy)pyridine-4-carbonitrile
CID 90656956
2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681279
5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carbonitrile
CID 118435541
2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene
CID 170997750
2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene
CID 170997723
4-bromo-2-methyl-5-(trifluoromethoxy)pyridine-3-carbonitrile
CID 118839363
4-bromo-2-iodo-5-(trifluoromethoxy)pyridine-3-carbonitrile
CID 118804853

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile?
The IUPAC name of 4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile (CID 130091879) is 4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile?
The canonical SMILES for 4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile is N#Cc1cc(CBr)c(OC(F)(F)F)cn1.
What is the InChIKey of 4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile?
The InChIKey is QQEYQEVHJIYTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2O/c9-2-5-1-6(3-13)14-4-7(5)15-8(10,11)12/h1,4H,2H2.
What are the key properties of 4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile?
4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile has a molecular weight of 281.03 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 130091879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).