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

C9H5ClF3IN2O — CID 134667453

IUPAC2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(OC(F)(F)F)ncc(CCl)c1I
InChIInChI=1S/C9H5ClF3IN2O/c10-3-5-4-16-8(17-9(11,12)13)6(1-2-15)7(5)14/h4H,1,3H2
InChIKeyFOPSYSVFGDDAMJ-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.39
Rot. Bonds3

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

2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 134667453) has the molecular formula C9H5ClF3IN2O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID134667453
Molecular FormulaC9H5ClF3IN2O
Molecular Weight376.50 g/mol
Exact Mass375.91
IUPAC Name2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(OC(F)(F)F)ncc(CCl)c1I
InChIInChI=1S/C9H5ClF3IN2O/c10-3-5-4-16-8(17-9(11,12)13)6(1-2-15)7(5)14/h4H,1,3H2
InChIKeyFOPSYSVFGDDAMJ-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134667296
2-[5-(aminomethyl)-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134663767
5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)pyridin-3-ol
CID 130111284
2-[5-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134670808
5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 130113288
2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134663062
2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134671786
2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 130092527
2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134659116
2-[5-iodo-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666922
2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134659144
2-[5-methoxy-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666342

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 134667453) is 2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile is N#CCc1c(OC(F)(F)F)ncc(CCl)c1I.
What is the InChIKey of 2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is FOPSYSVFGDDAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3IN2O/c10-3-5-4-16-8(17-9(11,12)13)6(1-2-15)7(5)14/h4H,1,3H2.
What are the key properties of 2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-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-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 134667453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).