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

C9H5ClF3IN2O — CID 134659116

IUPAC2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(OC(F)(F)F)c(CCl)c1I
InChIInChI=1S/C9H5ClF3IN2O/c10-3-5-7(17-9(11,12)13)4-16-6(1-2-15)8(5)14/h4H,1,3H2
InChIKeyUIFGPYALEWCVOV-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.39
Rot. Bonds3

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

2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile (PubChem CID 134659116) has the molecular formula C9H5ClF3IN2O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
PubChem CID134659116
Molecular FormulaC9H5ClF3IN2O
Molecular Weight376.50 g/mol
Exact Mass375.91
IUPAC Name2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(OC(F)(F)F)c(CCl)c1I
InChIInChI=1S/C9H5ClF3IN2O/c10-3-5-7(17-9(11,12)13)4-16-6(1-2-15)8(5)14/h4H,1,3H2
InChIKeyUIFGPYALEWCVOV-UHFFFAOYSA-N
XLogP3.39
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.39
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-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134665144
2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681279
2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134671106
[3-(chloromethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]methanol
CID 130113245
2-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 118810105
2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134668097
2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134667453
2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile
CID 130087437
2-[2-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804434
2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134659660
2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118833139
2-[3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 130046963

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile (CID 134659116) is 2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile is N#CCc1ncc(OC(F)(F)F)c(CCl)c1I.
What is the InChIKey of 2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The InChIKey is UIFGPYALEWCVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3IN2O/c10-3-5-7(17-9(11,12)13)4-16-6(1-2-15)8(5)14/h4H,1,3H2.
What are the key properties of 2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile has a molecular weight of 376.50 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 134659116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).