2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile

C9H5BrF3IN2O — CID 134681279

IUPAC2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(OC(F)(F)F)c(I)c1CBr
InChIInChI=1S/C9H5BrF3IN2O/c10-3-5-6(1-2-15)16-4-7(8(5)14)17-9(11,12)13/h4H,1,3H2
InChIKeyGUQRVAGVEHAQIM-UHFFFAOYSA-N
MW420.95 g/mol
LogP3.55
Rot. Bonds3

About 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile

2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile (PubChem CID 134681279) has the molecular formula C9H5BrF3IN2O and a molecular weight of 420.95 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
PubChem CID134681279
Molecular FormulaC9H5BrF3IN2O
Molecular Weight420.95 g/mol
Exact Mass419.86
IUPAC Name2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(OC(F)(F)F)c(I)c1CBr
InChIInChI=1S/C9H5BrF3IN2O/c10-3-5-6(1-2-15)16-4-7(8(5)14)17-9(11,12)13/h4H,1,3H2
InChIKeyGUQRVAGVEHAQIM-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134659116
2-[2-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804434
2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133095686
2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118833139
ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134667724
2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134665144
3-(bromomethyl)-2-iodo-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 134667272
2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile
CID 130091195
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134671001
[3-(chloromethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]methanol
CID 130113245
2-(bromomethyl)-3-iodo-4-methoxy-5-(trifluoromethoxy)pyridine
CID 118815700
2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134668097

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile (CID 134681279) is 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile is N#CCc1ncc(OC(F)(F)F)c(I)c1CBr.
What is the InChIKey of 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The InChIKey is GUQRVAGVEHAQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3IN2O/c10-3-5-6(1-2-15)16-4-7(8(5)14)17-9(11,12)13/h4H,1,3H2.
What are the key properties of 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
2-[3-(bromomethyl)-4-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-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 134681279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).