2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile

C10H6ClF3N2O — CID 54496428

IUPAC2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile
SMILESN#CCON=C(c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C10H6ClF3N2O/c11-8-4-2-1-3-7(8)9(10(12,13)14)16-17-6-5-15/h1-4H,6H2
InChIKeyXZKUBTHEDDKZGG-UHFFFAOYSA-N
MW262.62 g/mol
LogP3.15
Rot. Bonds3

About 2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile

2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile (PubChem CID 54496428) has the molecular formula C10H6ClF3N2O and a molecular weight of 262.62 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile
PubChem CID54496428
Molecular FormulaC10H6ClF3N2O
Molecular Weight262.62 g/mol
Exact Mass262.01
IUPAC Name2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile
SMILESN#CCON=C(c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C10H6ClF3N2O/c11-8-4-2-1-3-7(8)9(10(12,13)14)16-17-6-5-15/h1-4H,6H2
InChIKeyXZKUBTHEDDKZGG-UHFFFAOYSA-N
XLogP3.15
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.62
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile?
The IUPAC name of 2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile (CID 54496428) is 2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile?
The canonical SMILES for 2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile is N#CCON=C(c1ccccc1Cl)C(F)(F)F.
What is the InChIKey of 2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile?
The InChIKey is XZKUBTHEDDKZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2O/c11-8-4-2-1-3-7(8)9(10(12,13)14)16-17-6-5-15/h1-4H,6H2.
What are the key properties of 2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile?
2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile has a molecular weight of 262.62 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)-2,2,2-trifluoroethylidene]amino]oxyacetonitrile is sourced from PubChem (CID 54496428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).