2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile

C9H5BrF3IN2O — CID 134661523

IUPAC2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1cc(CBr)c(OC(F)(F)F)c(I)n1
InChIInChI=1S/C9H5BrF3IN2O/c10-4-5-3-6(1-2-15)16-8(14)7(5)17-9(11,12)13/h3H,1,4H2
InChIKeyAHATYHIHHUARMF-UHFFFAOYSA-N
MW420.95 g/mol
LogP3.55
Rot. Bonds3

About 2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile

2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile (PubChem CID 134661523) has the molecular formula C9H5BrF3IN2O and a molecular weight of 420.95 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
PubChem CID134661523
Molecular FormulaC9H5BrF3IN2O
Molecular Weight420.95 g/mol
Exact Mass419.86
IUPAC Name2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1cc(CBr)c(OC(F)(F)F)c(I)n1
InChIInChI=1S/C9H5BrF3IN2O/c10-4-5-3-6(1-2-15)16-8(14)7(5)17-9(11,12)13/h3H,1,4H2
InChIKeyAHATYHIHHUARMF-UHFFFAOYSA-N
XLogP3.55
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118852362
2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 130112883
4-(bromomethyl)-6-(difluoromethyl)-2-iodo-3-(trifluoromethoxy)pyridine
CID 134660867
2-[4-(chloromethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134670584
2-[6-(difluoromethyl)-4-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118803481
2-[4-(aminomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134678124
6-(bromomethyl)-4-(difluoromethyl)-2-iodo-3-(trifluoromethoxy)pyridine
CID 134668844
2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134659459
2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 134678432
2-[2-(difluoromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118803852
2-amino-6-(cyanomethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 119024165
2-[5-amino-4-(aminomethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133086423

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile (CID 134661523) is 2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile is N#CCc1cc(CBr)c(OC(F)(F)F)c(I)n1.
What is the InChIKey of 2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The InChIKey is AHATYHIHHUARMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3IN2O/c10-4-5-3-6(1-2-15)16-8(14)7(5)17-9(11,12)13/h3H,1,4H2.
What are the key properties of 2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile has a molecular weight of 420.95 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 134661523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).